From 8c9533078f55c2cfd495a096e4be5117c5fee96a Mon Sep 17 00:00:00 2001 From: JacksonBurns Date: Fri, 29 May 2026 13:01:04 -0400 Subject: [PATCH 01/10] increment version --- .conda/meta.yaml | 4 ++-- .../source/users/rmg/installation/anacondaUser.rst | 2 +- documentation/source/users/rmg/installation/index.rst | 8 ++++---- rmgpy/version.py | 2 +- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/.conda/meta.yaml b/.conda/meta.yaml index a28f6ed433..70826ca923 100644 --- a/.conda/meta.yaml +++ b/.conda/meta.yaml @@ -9,7 +9,7 @@ # package: name: rmg - version: 4.0.0.rc1 + version: 4.0.0 source: path: ../ @@ -68,7 +68,7 @@ requirements: - rmg::pydas >=1.0.3 - rmg::pydqed >=1.0.3 - rmg::symmetry - - rmg::rmgdatabase =4.0.0.rc1 + - rmg::rmgdatabase =4.0.0 - blas=*=openblas run: *runtime_requirements test: diff --git a/documentation/source/users/rmg/installation/anacondaUser.rst b/documentation/source/users/rmg/installation/anacondaUser.rst index 2d31437543..01ae81655b 100644 --- a/documentation/source/users/rmg/installation/anacondaUser.rst +++ b/documentation/source/users/rmg/installation/anacondaUser.rst @@ -19,7 +19,7 @@ Binary Installation Using Anaconda for Unix-Based Systems: Linux and Mac OSX To install a specific version of RMG, add the version to the install command:: - conda create --name rmg_33_env -c conda-forge -c rmg 'rmg==4.0.0.rc1' + conda create --name rmg_33_env -c conda-forge -c rmg 'rmg==4.0.0' Not all versions of RMG are available via conda for all platforms. Check the `official RMG conda channel `_ to see which are available for download. diff --git a/documentation/source/users/rmg/installation/index.rst b/documentation/source/users/rmg/installation/index.rst index b3831475d8..70a2b743f4 100644 --- a/documentation/source/users/rmg/installation/index.rst +++ b/documentation/source/users/rmg/installation/index.rst @@ -16,17 +16,17 @@ RMG is primarily distributed using Docker, a software package for delivering app #. Download and install `Docker `_. -#. Open a terminal, powershell, or command prompt and run ``docker pull reactionmechanismgenerator/rmg:4.0.0.rc1``. +#. Open a terminal, powershell, or command prompt and run ``docker pull reactionmechanismgenerator/rmg:4.0.0``. This step may take some time as the image is downloaded. -#. Run ``docker run --name rmgcontainer -v "C:\Users\rmguser\myrmgfiles:/rmg/RMG-Py/myrmgfiles" -it reactionmechanismgenerator/rmg:4.0.0.rc1`` +#. Run ``docker run --name rmgcontainer -v "C:\Users\rmguser\myrmgfiles:/rmg/RMG-Py/myrmgfiles" -it reactionmechanismgenerator/rmg:4.0.0`` This command will make the folder ``C:\Users\rmguser\myrmgfiles`` on your computer accessible from inside the container to easily edit and transfer input and output files. Change the path to match your individual computer. If the folder does not exist when the command is run, it will be created. - If you want to use jupyter notebook inside the docker container, run ``docker run --name rmgcontainer -v "C:\Users\rmguser\myrmgfiles:/rmg/RMG-Py/myrmgfiles" -it -p 8888:8888 reactionmechanismgenerator/rmg:4.0.0.rc1`` instead. + If you want to use jupyter notebook inside the docker container, run ``docker run --name rmgcontainer -v "C:\Users\rmguser\myrmgfiles:/rmg/RMG-Py/myrmgfiles" -it -p 8888:8888 reactionmechanismgenerator/rmg:4.0.0`` instead. And you can start the jupyter notebook by running ``jupyter notebook --ip 0.0.0.0 --no-browser --allow-root`` inside the container. Then you can access the jupyter notebook from your browser by going to ``http://localhost:8888``. You may need to copy and paste the token from the terminal into the browser to access the notebook. @@ -40,7 +40,7 @@ For users unfamiliar with bash or Linux, we recommend looking at `Must Know Linux/Unix Commands `_. .. NOTE:: - The docker instructions above which specify ``rmg:4.0.0.rc1`` are for the version 4.0.0.rc1 release of RMG-Py (April 2026), the user guide for which is archived in a `4mb PDF here `_. + The docker instructions above which specify ``rmg:4.0.0`` are for the version 4.0.0 release of RMG-Py (April 2026), the user guide for which is archived in a `4mb PDF here `_. If you want to use the latest development version, which corresponds to the user guide you are reading online `on the RMG website `_, you can replace the version number in the docker pull command with "latest" or omit it entirely. For example, you can run ``docker pull reactionmechanismgenerator/rmg:latest`` or ``docker pull reactionmechanismgenerator/rmg`` to get the latest development version corresponding to `the main branch `_. Be sure to also change the version number in the docker run commands to match the version you pulled. diff --git a/rmgpy/version.py b/rmgpy/version.py index 5cbd65179b..3f47af345d 100644 --- a/rmgpy/version.py +++ b/rmgpy/version.py @@ -33,4 +33,4 @@ This value can be accessed via `rmgpy.__version__`. """ -__version__ = '4.0.0.rc1' +__version__ = '4.0.0' From f8ce33000e23a863892ae4d67f0b40aaaca2df82 Mon Sep 17 00:00:00 2001 From: JacksonBurns Date: Fri, 29 May 2026 13:10:27 -0400 Subject: [PATCH 02/10] add release notes --- .../source/users/rmg/releaseNotes.rst | 47 ++++++++++++++++--- 1 file changed, 41 insertions(+), 6 deletions(-) diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index b004a4c2e2..a7a0fa6e63 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -4,17 +4,52 @@ Release Notes ************* -RMG-Py Version 4.0.0.rc1 +RMG-Py Version 4.0.0 ==================== -Date: April 24, 2026 +Date: June 10, 2026 -TODO: fill out +The below list is a summary. For a complete list of all changes, see the `Official RMG-Py Release Page `_. -RMG-Database Version 4.0.0.rc1 +- Software Improvements + - Upgraded core dependencies to Cantera 3 and Python 3.11/updated ecosystem + - Optimizations to Cython declarations and molecule module structures + - Incremental Cython builds restored in the Makefile for faster developer compilation + - Jupyter Notebooks updated to interface with Reaction Mechanism Simulator (RMS) using `juliacall` + - Enhanced CI pipelines with updated macOS runner images, Node.js 24 actions, Miniforge + +- Bug Fixes + - Improved RDKit `GetSSSR` non-determinism + - Fixed duplicate reactions from identical templates being erroneously added to mechanisms + - Fixed error handling for pressure-dependent reaction deep-copies and $E_0$ energy corrections + - Corrected constant-species index mapping in `SimpleReactor` + - Removed deprecated `imp.load_source` calls and eliminated unreachable code segments + +- New Features + - Introduced an auto-database feature and a new YAML file writer + - Introduced multi-part Uncertainty analysis suite, including covariance matrix exports and quadrature integration + - Added comprehensive surface sensitivity features for `SurfaceReactor` + - Added support for coverage-dependent thermochemistry and kinetics for surface catalysis + - Added an Arkane xTB Electronic Structure Software (ESS) adapter + - Implemented a species constraint setting for specifying the maximum number of fused rings allowed + + +RMG-Database Version 4.0.0 ========================== -Date: April 24, 2026 +Date: June 10, 2026 + +The below list is a summary. For a complete list of all changes, see the `Official RMG-Database Release Page `_. -TODO: fill out +- Features + - Added data for electrocatalytic $\text{CO}_2$ reduction ($\text{CO}_2\text{RR}$) kinetics and adsorbates + - Implemented new surface nitrogen reaction families, BEP rules, and NOx chemistry for $\text{Pt}(111)$ + - Added BEEF uncertainty covariance data support + - Expanded datasets with a new Formic Acid library and example coverage-dependent thermo libraries + - Introduced a `recommended_libraries.yml` configuration file + +- Bugfixes + - Fixed thermodynamic discontinuity issues found in the formic acid dataset + - Corrected temperature minimum settings ($T_{min}$) from 300 K to 298 K in NASA polynomials for $\text{CO}_2\text{RR}$ adsorbates on $\text{Ag}(111)$ + - Fixed incorrect entry details in the `Glarborg/C2` database RMG-Py Version 3.3.0 ==================== From bb22b952a11561d8e396b22293d11bf7d32cde13 Mon Sep 17 00:00:00 2001 From: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com> Date: Mon, 8 Jun 2026 14:56:09 -0400 Subject: [PATCH 03/10] Update documentation/source/users/rmg/installation/anacondaUser.rst Co-authored-by: Richard West --- documentation/source/users/rmg/installation/anacondaUser.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/documentation/source/users/rmg/installation/anacondaUser.rst b/documentation/source/users/rmg/installation/anacondaUser.rst index 01ae81655b..18171c0d5c 100644 --- a/documentation/source/users/rmg/installation/anacondaUser.rst +++ b/documentation/source/users/rmg/installation/anacondaUser.rst @@ -19,7 +19,7 @@ Binary Installation Using Anaconda for Unix-Based Systems: Linux and Mac OSX To install a specific version of RMG, add the version to the install command:: - conda create --name rmg_33_env -c conda-forge -c rmg 'rmg==4.0.0' + conda create --name rmg4_env -c conda-forge -c rmg 'rmg==4.0.0' Not all versions of RMG are available via conda for all platforms. Check the `official RMG conda channel `_ to see which are available for download. From 096641684c94ae9b9d637a35ab793a541d7e1129 Mon Sep 17 00:00:00 2001 From: JacksonBurns Date: Mon, 8 Jun 2026 14:52:11 -0400 Subject: [PATCH 04/10] review comment from @sevyharris --- documentation/source/users/rmg/releaseNotes.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index a7a0fa6e63..7122fef9d5 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -26,7 +26,7 @@ The below list is a summary. For a complete list of all changes, see the `Offici - New Features - Introduced an auto-database feature and a new YAML file writer - - Introduced multi-part Uncertainty analysis suite, including covariance matrix exports and quadrature integration + - Extended uncertainty analysis suite to export covariance matrices, import detailed correlations from RMG libraries, and add uncertainties in quadrature - Added comprehensive surface sensitivity features for `SurfaceReactor` - Added support for coverage-dependent thermochemistry and kinetics for surface catalysis - Added an Arkane xTB Electronic Structure Software (ESS) adapter From 37b5f95bd4cc3710c63cb9ae0b154b4f63ff8715 Mon Sep 17 00:00:00 2001 From: JacksonBurns Date: Mon, 8 Jun 2026 14:53:41 -0400 Subject: [PATCH 05/10] split 'and' bullet into two see: https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2967#discussion_r3363071635 --- documentation/source/users/rmg/releaseNotes.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index 7122fef9d5..e8611406c6 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -25,7 +25,8 @@ The below list is a summary. For a complete list of all changes, see the `Offici - Removed deprecated `imp.load_source` calls and eliminated unreachable code segments - New Features - - Introduced an auto-database feature and a new YAML file writer + - Introduced an automated database selection feature + - Added a new YAML file writer - Extended uncertainty analysis suite to export covariance matrices, import detailed correlations from RMG libraries, and add uncertainties in quadrature - Added comprehensive surface sensitivity features for `SurfaceReactor` - Added support for coverage-dependent thermochemistry and kinetics for surface catalysis From 18c837fda14a10f97d15f238910e57a8811767b9 Mon Sep 17 00:00:00 2001 From: JacksonBurns Date: Mon, 8 Jun 2026 16:24:43 -0400 Subject: [PATCH 06/10] limit juliacall version --- environment.yml | 2 +- install_rms.sh | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/environment.yml b/environment.yml index 92004c5aa2..1fff51b422 100644 --- a/environment.yml +++ b/environment.yml @@ -86,7 +86,7 @@ dependencies: # optional dependencies for using ReactionMechanismSimulator # remove the leading '#' to install the required dependencies # or simply run `install_rms.sh` which will handle this for you - # - conda-forge::pyjuliacall + # - conda-forge::pyjuliacall<0.9.35 # additional packages that are required, but not specified here (and why) # pydqed, pydas, mopac, and likely others require a fortran compiler (specifically gfortran) diff --git a/install_rms.sh b/install_rms.sh index 5fed91bddb..c9cea5eb5f 100755 --- a/install_rms.sh +++ b/install_rms.sh @@ -114,7 +114,7 @@ export JULIA_PYTHONCALL_EXE="$CONDA_PREFIX/bin/python" export PYTHON_JULIAPKG_EXE="$(which julia)" export PYTHON_JULIAPKG_PROJECT="$CONDA_PREFIX/julia_env" -conda install -y conda-forge::pyjuliacall +conda install -y 'conda-forge::pyjuliacall<0.9.35' echo "Environment variables referencing JULIA:" env | grep JULIA From dfd8284ddf45bacc0ca935451a20b9d1da3e3fd4 Mon Sep 17 00:00:00 2001 From: JacksonBurns Date: Tue, 9 Jun 2026 09:19:54 -0400 Subject: [PATCH 07/10] reorder by importance --- .../source/users/rmg/releaseNotes.rst | 28 +++++++++---------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index e8611406c6..77aeda75d6 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -10,29 +10,29 @@ Date: June 10, 2026 The below list is a summary. For a complete list of all changes, see the `Official RMG-Py Release Page `_. +- New Features + - Introduced an automated database selection feature + - Extended uncertainty analysis suite to export covariance matrices, import detailed correlations from RMG libraries, and add uncertainties in quadrature + - Added comprehensive surface sensitivity features for `SurfaceReactor` + - Added support for coverage-dependent thermochemistry and kinetics for surface catalysis + - Added a new YAML file writer + - Added an Arkane xTB Electronic Structure Software (ESS) adapter + - Implemented a species constraint setting for specifying the maximum number of fused rings allowed + - Software Improvements - Upgraded core dependencies to Cantera 3 and Python 3.11/updated ecosystem - Optimizations to Cython declarations and molecule module structures - - Incremental Cython builds restored in the Makefile for faster developer compilation - Jupyter Notebooks updated to interface with Reaction Mechanism Simulator (RMS) using `juliacall` - Enhanced CI pipelines with updated macOS runner images, Node.js 24 actions, Miniforge + - Incremental Cython builds restored in the Makefile for faster developer compilation - Bug Fixes - - Improved RDKit `GetSSSR` non-determinism - Fixed duplicate reactions from identical templates being erroneously added to mechanisms - Fixed error handling for pressure-dependent reaction deep-copies and $E_0$ energy corrections - Corrected constant-species index mapping in `SimpleReactor` + - Improved RDKit `GetSSSR` non-determinism - Removed deprecated `imp.load_source` calls and eliminated unreachable code segments -- New Features - - Introduced an automated database selection feature - - Added a new YAML file writer - - Extended uncertainty analysis suite to export covariance matrices, import detailed correlations from RMG libraries, and add uncertainties in quadrature - - Added comprehensive surface sensitivity features for `SurfaceReactor` - - Added support for coverage-dependent thermochemistry and kinetics for surface catalysis - - Added an Arkane xTB Electronic Structure Software (ESS) adapter - - Implemented a species constraint setting for specifying the maximum number of fused rings allowed - RMG-Database Version 4.0.0 ========================== @@ -41,16 +41,16 @@ Date: June 10, 2026 The below list is a summary. For a complete list of all changes, see the `Official RMG-Database Release Page `_. - Features + - Expanded datasets with a new Formic Acid library and example coverage-dependent thermo libraries - Added data for electrocatalytic $\text{CO}_2$ reduction ($\text{CO}_2\text{RR}$) kinetics and adsorbates - - Implemented new surface nitrogen reaction families, BEP rules, and NOx chemistry for $\text{Pt}(111)$ - Added BEEF uncertainty covariance data support - - Expanded datasets with a new Formic Acid library and example coverage-dependent thermo libraries + - Implemented new surface nitrogen reaction families, BEP rules, and NOx chemistry for $\text{Pt}(111)$ - Introduced a `recommended_libraries.yml` configuration file - Bugfixes + - Fixed incorrect entry details in the `Glarborg/C2` database - Fixed thermodynamic discontinuity issues found in the formic acid dataset - Corrected temperature minimum settings ($T_{min}$) from 300 K to 298 K in NASA polynomials for $\text{CO}_2\text{RR}$ adsorbates on $\text{Ag}(111)$ - - Fixed incorrect entry details in the `Glarborg/C2` database RMG-Py Version 3.3.0 ==================== From 12c05510ddc9f1f894da5693807debf547ed5847 Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 9 Jun 2026 10:37:39 -0400 Subject: [PATCH 08/10] Minor edits to release notes --- documentation/source/users/rmg/releaseNotes.rst | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index 77aeda75d6..94f8254e9e 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -15,23 +15,28 @@ The below list is a summary. For a complete list of all changes, see the `Offici - Extended uncertainty analysis suite to export covariance matrices, import detailed correlations from RMG libraries, and add uncertainties in quadrature - Added comprehensive surface sensitivity features for `SurfaceReactor` - Added support for coverage-dependent thermochemistry and kinetics for surface catalysis - - Added a new YAML file writer + - Added new YAML file writers for Cantera - Added an Arkane xTB Electronic Structure Software (ESS) adapter - Implemented a species constraint setting for specifying the maximum number of fused rings allowed - + - Added ability to specify core species list from an external dictionary for model initialization + - Added support for Van der Waals bonds in adsorbates (eg. adsorbed bidentate formate) + - Software Improvements - Upgraded core dependencies to Cantera 3 and Python 3.11/updated ecosystem - Optimizations to Cython declarations and molecule module structures - Jupyter Notebooks updated to interface with Reaction Mechanism Simulator (RMS) using `juliacall` - - Enhanced CI pipelines with updated macOS runner images, Node.js 24 actions, Miniforge + - Enhanced CI pipelines and improved conda building - Incremental Cython builds restored in the Makefile for faster developer compilation + - Improvements to Chemkin file I/O including isotope handling and THERM line formatting + - Changed Arkane orthonormalization when projecting out rotors from vibrational modes - Bug Fixes - Fixed duplicate reactions from identical templates being erroneously added to mechanisms - - Fixed error handling for pressure-dependent reaction deep-copies and $E_0$ energy corrections + - Fixed energy correction calculations in pressure-dependent reactions and ensured consistency of transition state $E_0$ values in Arkane output files - Corrected constant-species index mapping in `SimpleReactor` - Improved RDKit `GetSSSR` non-determinism - Removed deprecated `imp.load_source` calls and eliminated unreachable code segments + - Fixed coverage-dependent thermodynamics and kinetics in surface reactors RMG-Database Version 4.0.0 From c849728dd3c1d996cfdb6fa5c05c07a55b192d14 Mon Sep 17 00:00:00 2001 From: Sevy Harris Date: Tue, 9 Jun 2026 11:15:46 -0400 Subject: [PATCH 09/10] update utility shebang to python3 and license year to 2026 --- LICENSE.txt | 2 +- utilities.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/LICENSE.txt b/LICENSE.txt index 400ce683c8..3feb88a377 100644 --- a/LICENSE.txt +++ b/LICENSE.txt @@ -1,4 +1,4 @@ -Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), +Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) Permission is hereby granted, free of charge, to any person obtaining a diff --git a/utilities.py b/utilities.py index 9adee124f4..95cec426e5 100644 --- a/utilities.py +++ b/utilities.py @@ -289,7 +289,7 @@ def update_headers(): start of each file, be sure to double-check the results to make sure important lines aren't accidentally overwritten. """ - shebang = """#!/usr/bin/env python + shebang = """#!/usr/bin/env python3 """ From ed76cc6e3ef0b5209c4b4865657df5ab305f7221 Mon Sep 17 00:00:00 2001 From: Sevy Harris Date: Tue, 9 Jun 2026 11:30:15 -0400 Subject: [PATCH 10/10] update headers from 2023 to 2026 --- Arkane.py | 29 +++++++++++++++++++ arkane/__init__.py | 2 +- arkane/__main__.py | 2 +- arkane/common.py | 2 +- arkane/encorr/__init__.py | 2 +- arkane/encorr/ae.py | 2 +- arkane/encorr/bac.py | 2 +- arkane/encorr/corr.py | 2 +- arkane/encorr/data.py | 2 +- arkane/encorr/decomp.py | 2 +- arkane/encorr/isodesmic.py | 2 +- arkane/encorr/reference.py | 2 +- arkane/ess/__init__.py | 2 +- arkane/ess/adapter.py | 2 +- arkane/ess/factory.py | 2 +- arkane/ess/gaussian.py | 2 +- arkane/ess/molpro.py | 2 +- arkane/ess/orca.py | 2 +- arkane/ess/psi4_parser.py | 2 +- arkane/ess/qchem.py | 2 +- arkane/ess/terachem.py | 2 +- arkane/ess/xtb.py | 2 +- arkane/exceptions.py | 2 +- arkane/explorer.py | 2 +- arkane/input.py | 2 +- arkane/kinetics.py | 2 +- arkane/main.py | 2 +- arkane/modelchem.py | 2 +- arkane/output.py | 2 +- arkane/pdep.py | 2 +- arkane/sensitivity.py | 2 +- arkane/statmech.py | 2 +- arkane/thermo.py | 2 +- rmg.py | 29 +++++++++++++++++++ rmgpy/__init__.py | 2 +- rmgpy/__main__.py | 4 +-- rmgpy/chemkin.pxd | 2 +- rmgpy/chemkin.pyx | 2 +- rmgpy/constants.pxd | 2 +- rmgpy/constants.py | 2 +- rmgpy/constraints.py | 2 +- rmgpy/data/__init__.py | 2 +- rmgpy/data/auto_database.py | 2 +- rmgpy/data/base.py | 2 +- rmgpy/data/kinetics/__init__.py | 2 +- rmgpy/data/kinetics/common.py | 2 +- rmgpy/data/kinetics/database.py | 2 +- rmgpy/data/kinetics/depository.py | 2 +- rmgpy/data/kinetics/family.py | 2 +- rmgpy/data/kinetics/groups.py | 2 +- rmgpy/data/kinetics/library.py | 2 +- rmgpy/data/kinetics/rules.py | 2 +- rmgpy/data/reference.py | 2 +- rmgpy/data/rmg.py | 2 +- rmgpy/data/solvation.py | 2 +- rmgpy/data/statmech.py | 2 +- rmgpy/data/statmechfit.py | 2 +- rmgpy/data/surface.py | 2 +- rmgpy/data/thermo.py | 2 +- rmgpy/data/transport.py | 2 +- rmgpy/data/vaporLiquidMassTransfer.py | 2 +- rmgpy/display.py | 2 +- rmgpy/exceptions.py | 2 +- rmgpy/kinetics/__init__.py | 2 +- rmgpy/kinetics/arrhenius.pxd | 2 +- rmgpy/kinetics/arrhenius.pyx | 2 +- rmgpy/kinetics/chebyshev.pxd | 2 +- rmgpy/kinetics/chebyshev.pyx | 2 +- rmgpy/kinetics/diffusionLimited.py | 2 +- rmgpy/kinetics/falloff.pxd | 2 +- rmgpy/kinetics/falloff.pyx | 2 +- rmgpy/kinetics/kineticsdata.pxd | 2 +- rmgpy/kinetics/kineticsdata.pyx | 2 +- rmgpy/kinetics/model.pxd | 2 +- rmgpy/kinetics/model.pyx | 2 +- rmgpy/kinetics/surface.pxd | 2 +- rmgpy/kinetics/surface.pyx | 2 +- rmgpy/kinetics/tunneling.pxd | 2 +- rmgpy/kinetics/tunneling.pyx | 2 +- rmgpy/kinetics/uncertainties.pxd | 2 +- rmgpy/kinetics/uncertainties.pyx | 2 +- rmgpy/ml/__init__.py | 2 +- rmgpy/ml/estimator.py | 2 +- rmgpy/molecule/__init__.py | 2 +- rmgpy/molecule/adjlist.py | 2 +- rmgpy/molecule/atomtype.pxd | 2 +- rmgpy/molecule/atomtype.py | 2 +- rmgpy/molecule/atomtypedatabase.py | 2 +- rmgpy/molecule/converter.pxd | 2 +- rmgpy/molecule/converter.py | 2 +- rmgpy/molecule/draw.py | 2 +- rmgpy/molecule/element.pxd | 2 +- rmgpy/molecule/element.py | 2 +- rmgpy/molecule/filtration.py | 2 +- rmgpy/molecule/fragment.py | 2 +- rmgpy/molecule/fragment_utils.py | 29 +++++++++++++++++++ rmgpy/molecule/graph.pxd | 2 +- rmgpy/molecule/graph.pyx | 2 +- rmgpy/molecule/group.pxd | 2 +- rmgpy/molecule/group.py | 2 +- rmgpy/molecule/inchi.pxd | 2 +- rmgpy/molecule/inchi.py | 2 +- rmgpy/molecule/kekulize.pyx | 2 +- rmgpy/molecule/molecule.pxd | 2 +- rmgpy/molecule/molecule.py | 2 +- rmgpy/molecule/pathfinder.pxd | 2 +- rmgpy/molecule/pathfinder.py | 2 +- rmgpy/molecule/resonance.pxd | 2 +- rmgpy/molecule/resonance.py | 2 +- rmgpy/molecule/symmetry.pxd | 2 +- rmgpy/molecule/symmetry.py | 2 +- rmgpy/molecule/translator.pxd | 2 +- rmgpy/molecule/translator.py | 2 +- rmgpy/molecule/util.py | 2 +- rmgpy/molecule/vf2.pxd | 2 +- rmgpy/molecule/vf2.pyx | 2 +- rmgpy/pdep/__init__.py | 2 +- rmgpy/pdep/collision.pxd | 2 +- rmgpy/pdep/collision.pyx | 2 +- rmgpy/pdep/configuration.pxd | 2 +- rmgpy/pdep/configuration.pyx | 2 +- rmgpy/pdep/cse.pyx | 2 +- rmgpy/pdep/draw.py | 2 +- rmgpy/pdep/me.pyx | 2 +- rmgpy/pdep/msc.pyx | 2 +- rmgpy/pdep/network.py | 2 +- rmgpy/pdep/reaction.pyx | 2 +- rmgpy/pdep/rs.pyx | 2 +- rmgpy/pdep/sls.py | 2 +- rmgpy/qm/__init__.py | 2 +- rmgpy/qm/gaussian.py | 2 +- rmgpy/qm/main.py | 2 +- rmgpy/qm/molecule.py | 2 +- rmgpy/qm/mopac.py | 2 +- rmgpy/qm/qmdata.py | 2 +- rmgpy/qm/qmverifier.py | 2 +- rmgpy/qm/symmetry.py | 2 +- rmgpy/quantity.pxd | 2 +- rmgpy/quantity.py | 2 +- rmgpy/reaction.pxd | 2 +- rmgpy/reaction.py | 2 +- rmgpy/rmg/__init__.py | 2 +- rmgpy/rmg/decay.py | 2 +- rmgpy/rmg/input.py | 4 +-- rmgpy/rmg/listener.py | 2 +- rmgpy/rmg/main.py | 2 +- rmgpy/rmg/model.py | 2 +- rmgpy/rmg/output.py | 2 +- rmgpy/rmg/pdep.py | 2 +- rmgpy/rmg/react.py | 2 +- .../reactionmechanismsimulator_reactors.py | 2 +- rmgpy/rmg/settings.py | 2 +- rmgpy/rmgobject.pxd | 2 +- rmgpy/rmgobject.pyx | 2 +- rmgpy/solver/__init__.py | 2 +- rmgpy/solver/base.pxd | 2 +- rmgpy/solver/base.pyx | 2 +- rmgpy/solver/liquid.pyx | 2 +- rmgpy/solver/mbSampled.pyx | 2 +- rmgpy/solver/simple.pyx | 2 +- rmgpy/solver/surface.pyx | 2 +- rmgpy/solver/termination.py | 2 +- rmgpy/species.pxd | 2 +- rmgpy/species.py | 2 +- rmgpy/statmech/__init__.py | 2 +- rmgpy/statmech/conformer.pxd | 2 +- rmgpy/statmech/conformer.pyx | 2 +- rmgpy/statmech/mode.pxd | 2 +- rmgpy/statmech/mode.pyx | 2 +- rmgpy/statmech/ndTorsions.py | 2 +- rmgpy/statmech/rotation.pxd | 2 +- rmgpy/statmech/rotation.pyx | 2 +- rmgpy/statmech/schrodinger.pxd | 2 +- rmgpy/statmech/schrodinger.pyx | 2 +- rmgpy/statmech/torsion.pxd | 2 +- rmgpy/statmech/torsion.pyx | 2 +- rmgpy/statmech/translation.pxd | 2 +- rmgpy/statmech/translation.pyx | 2 +- rmgpy/statmech/vibration.pxd | 2 +- rmgpy/statmech/vibration.pyx | 2 +- rmgpy/stats.py | 2 +- rmgpy/thermo/__init__.py | 2 +- rmgpy/thermo/model.pxd | 2 +- rmgpy/thermo/model.pyx | 2 +- rmgpy/thermo/nasa.pxd | 2 +- rmgpy/thermo/nasa.pyx | 2 +- rmgpy/thermo/thermodata.pxd | 2 +- rmgpy/thermo/thermodata.pyx | 2 +- rmgpy/thermo/thermoengine.py | 2 +- rmgpy/thermo/wilhoit.pxd | 2 +- rmgpy/thermo/wilhoit.pyx | 2 +- rmgpy/tools/__init__.py | 2 +- rmgpy/tools/canteramodel.py | 2 +- rmgpy/tools/ckcsvparser.py | 2 +- rmgpy/tools/compare_cantera_yaml.py | 28 ++++++++++++++++++ rmgpy/tools/data.py | 2 +- rmgpy/tools/diffmodels.py | 2 +- rmgpy/tools/fluxdiagram.py | 2 +- rmgpy/tools/generatereactions.py | 2 +- rmgpy/tools/globaluncertainty.py | 2 +- rmgpy/tools/isotopes.py | 2 +- rmgpy/tools/loader.py | 2 +- rmgpy/tools/mergemodels.py | 2 +- rmgpy/tools/observablesregression.py | 2 +- rmgpy/tools/plot.py | 2 +- rmgpy/tools/regression.py | 2 +- rmgpy/tools/simulate.py | 2 +- rmgpy/tools/uncertainty.py | 2 +- rmgpy/transport.py | 2 +- rmgpy/util.py | 2 +- rmgpy/version.py | 2 +- rmgpy/yaml_cantera1.py | 2 +- rmgpy/yaml_cantera2.py | 4 ++- rmgpy/yaml_rms.py | 2 +- scripts/checkModels.py | 2 +- scripts/diffModels.py | 2 +- scripts/generateChemkinHTML.py | 2 +- scripts/generateFluxDiagram.py | 2 +- scripts/generateReactions.py | 2 +- scripts/generateTree.py | 2 +- scripts/isotopes.py | 2 +- scripts/machineWriteDatabase.py | 2 +- scripts/mergeModels.py | 2 +- scripts/rmg2to3.py | 2 +- scripts/simulate.py | 2 +- scripts/standardizeModelSpeciesNames.py | 2 +- scripts/thermoEstimator.py | 2 +- setup.py | 2 +- 228 files changed, 343 insertions(+), 226 deletions(-) diff --git a/Arkane.py b/Arkane.py index 0b409f4d32..77a1b4c9c6 100644 --- a/Arkane.py +++ b/Arkane.py @@ -1,3 +1,32 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + from arkane import __main__ if __name__ == "__main__": diff --git a/arkane/__init__.py b/arkane/__init__.py index d9517bc888..5b13a4b211 100644 --- a/arkane/__init__.py +++ b/arkane/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/__main__.py b/arkane/__main__.py index 39a6afe915..21ba086b3f 100644 --- a/arkane/__main__.py +++ b/arkane/__main__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/common.py b/arkane/common.py index 938364ce49..b7a5e015e2 100644 --- a/arkane/common.py +++ b/arkane/common.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/__init__.py b/arkane/encorr/__init__.py index 048fb906d0..18db3b6c71 100644 --- a/arkane/encorr/__init__.py +++ b/arkane/encorr/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/ae.py b/arkane/encorr/ae.py index ecef89ae37..3759b8014f 100644 --- a/arkane/encorr/ae.py +++ b/arkane/encorr/ae.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/bac.py b/arkane/encorr/bac.py index c2e2ccbda0..79bc349ea6 100644 --- a/arkane/encorr/bac.py +++ b/arkane/encorr/bac.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/corr.py b/arkane/encorr/corr.py index bcafaedd6a..3171a4fe57 100644 --- a/arkane/encorr/corr.py +++ b/arkane/encorr/corr.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/data.py b/arkane/encorr/data.py index d96e292048..1012d14b20 100644 --- a/arkane/encorr/data.py +++ b/arkane/encorr/data.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/decomp.py b/arkane/encorr/decomp.py index 339861d1c2..ce0173f529 100644 --- a/arkane/encorr/decomp.py +++ b/arkane/encorr/decomp.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/isodesmic.py b/arkane/encorr/isodesmic.py index f4f39d0d85..8b4d997bc6 100644 --- a/arkane/encorr/isodesmic.py +++ b/arkane/encorr/isodesmic.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2024 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/encorr/reference.py b/arkane/encorr/reference.py index 7be8e449ef..009618af08 100644 --- a/arkane/encorr/reference.py +++ b/arkane/encorr/reference.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/__init__.py b/arkane/ess/__init__.py index 6c9307ebcf..9582e4ca5a 100644 --- a/arkane/ess/__init__.py +++ b/arkane/ess/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/adapter.py b/arkane/ess/adapter.py index f0a30c932a..bda429d440 100644 --- a/arkane/ess/adapter.py +++ b/arkane/ess/adapter.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/factory.py b/arkane/ess/factory.py index ef156afc18..d40d95625c 100644 --- a/arkane/ess/factory.py +++ b/arkane/ess/factory.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/gaussian.py b/arkane/ess/gaussian.py index 9de8a2eb76..78931f1ec4 100644 --- a/arkane/ess/gaussian.py +++ b/arkane/ess/gaussian.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/molpro.py b/arkane/ess/molpro.py index e94093fcd1..0433b459c1 100644 --- a/arkane/ess/molpro.py +++ b/arkane/ess/molpro.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/orca.py b/arkane/ess/orca.py index 4ca1cece5a..73b29344a6 100644 --- a/arkane/ess/orca.py +++ b/arkane/ess/orca.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/psi4_parser.py b/arkane/ess/psi4_parser.py index 2a995bad1e..af1215f0d9 100644 --- a/arkane/ess/psi4_parser.py +++ b/arkane/ess/psi4_parser.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/qchem.py b/arkane/ess/qchem.py index 0dec05a40c..64e6dcf489 100644 --- a/arkane/ess/qchem.py +++ b/arkane/ess/qchem.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/terachem.py b/arkane/ess/terachem.py index cae46b4e68..63720f76c1 100644 --- a/arkane/ess/terachem.py +++ b/arkane/ess/terachem.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/ess/xtb.py b/arkane/ess/xtb.py index d0c9b39ea2..3bf006360b 100644 --- a/arkane/ess/xtb.py +++ b/arkane/ess/xtb.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/exceptions.py b/arkane/exceptions.py index 6c26bbc10b..a0dc887abb 100644 --- a/arkane/exceptions.py +++ b/arkane/exceptions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/explorer.py b/arkane/explorer.py index 0f2cd4ac27..e6f71b4c47 100644 --- a/arkane/explorer.py +++ b/arkane/explorer.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/input.py b/arkane/input.py index 0a199dadc7..a675072ba1 100644 --- a/arkane/input.py +++ b/arkane/input.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/kinetics.py b/arkane/kinetics.py index 6b2ffcdfff..1b87221937 100644 --- a/arkane/kinetics.py +++ b/arkane/kinetics.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/main.py b/arkane/main.py index 9f1ba58cd4..76f9d733b0 100644 --- a/arkane/main.py +++ b/arkane/main.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/modelchem.py b/arkane/modelchem.py index d30c8e4b44..21031ee4b8 100644 --- a/arkane/modelchem.py +++ b/arkane/modelchem.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/output.py b/arkane/output.py index 1fc8bd1f69..d230cd8c75 100644 --- a/arkane/output.py +++ b/arkane/output.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/pdep.py b/arkane/pdep.py index 8e61304b59..f5a9607fb6 100644 --- a/arkane/pdep.py +++ b/arkane/pdep.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/sensitivity.py b/arkane/sensitivity.py index 35d7a50645..126f74d91f 100644 --- a/arkane/sensitivity.py +++ b/arkane/sensitivity.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/statmech.py b/arkane/statmech.py index df037c6cd7..f212e7cc1d 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/arkane/thermo.py b/arkane/thermo.py index a5fe0b4e6a..abbc1d7e28 100644 --- a/arkane/thermo.py +++ b/arkane/thermo.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmg.py b/rmg.py index 52e876dc9e..f3f44b3f4c 100644 --- a/rmg.py +++ b/rmg.py @@ -1,3 +1,32 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + from rmgpy import __main__ if __name__ == "__main__": diff --git a/rmgpy/__init__.py b/rmgpy/__init__.py index 387bf82d2f..5e58c69b55 100644 --- a/rmgpy/__init__.py +++ b/rmgpy/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/__main__.py b/rmgpy/__main__.py index 5e85b6c99b..f7536c797c 100644 --- a/rmgpy/__main__.py +++ b/rmgpy/__main__.py @@ -1,10 +1,10 @@ -#!/usr/bin/env python +#!/usr/bin/env python3 ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/chemkin.pxd b/rmgpy/chemkin.pxd index b90ef0ac27..bf6b027646 100644 --- a/rmgpy/chemkin.pxd +++ b/rmgpy/chemkin.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index 5b836c44d0..bcd0e8a279 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constants.pxd b/rmgpy/constants.pxd index 50edea8ad8..a95f995a7e 100644 --- a/rmgpy/constants.pxd +++ b/rmgpy/constants.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constants.py b/rmgpy/constants.py index 3b546d97d6..1323d5815a 100644 --- a/rmgpy/constants.py +++ b/rmgpy/constants.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constraints.py b/rmgpy/constraints.py index 26f6a1322f..9ab8f7f5ab 100644 --- a/rmgpy/constraints.py +++ b/rmgpy/constraints.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/__init__.py b/rmgpy/data/__init__.py index e56a2151ce..718d54092e 100644 --- a/rmgpy/data/__init__.py +++ b/rmgpy/data/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/auto_database.py b/rmgpy/data/auto_database.py index 5a4d4039ef..c052ca57f6 100644 --- a/rmgpy/data/auto_database.py +++ b/rmgpy/data/auto_database.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index e6d0bc249e..ba94671e98 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/__init__.py b/rmgpy/data/kinetics/__init__.py index a862407bcb..9a282fc99c 100644 --- a/rmgpy/data/kinetics/__init__.py +++ b/rmgpy/data/kinetics/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/common.py b/rmgpy/data/kinetics/common.py index 399c30f745..7929fc90ad 100644 --- a/rmgpy/data/kinetics/common.py +++ b/rmgpy/data/kinetics/common.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/database.py b/rmgpy/data/kinetics/database.py index e92b3df3c9..372dfdeaea 100644 --- a/rmgpy/data/kinetics/database.py +++ b/rmgpy/data/kinetics/database.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/depository.py b/rmgpy/data/kinetics/depository.py index d537e95959..f2b82fbf6f 100644 --- a/rmgpy/data/kinetics/depository.py +++ b/rmgpy/data/kinetics/depository.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index fd38834f0c..3728b9c94e 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/groups.py b/rmgpy/data/kinetics/groups.py index 256d50d4a4..30308ccd1e 100644 --- a/rmgpy/data/kinetics/groups.py +++ b/rmgpy/data/kinetics/groups.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/library.py b/rmgpy/data/kinetics/library.py index 63f8929e16..cd4d1c5206 100644 --- a/rmgpy/data/kinetics/library.py +++ b/rmgpy/data/kinetics/library.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/rules.py b/rmgpy/data/kinetics/rules.py index 7dfc5424c1..6d80fa7835 100644 --- a/rmgpy/data/kinetics/rules.py +++ b/rmgpy/data/kinetics/rules.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/reference.py b/rmgpy/data/reference.py index d421cb1017..8314615ebc 100644 --- a/rmgpy/data/reference.py +++ b/rmgpy/data/reference.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/rmg.py b/rmgpy/data/rmg.py index 1bf8ba4eea..a6388acf24 100644 --- a/rmgpy/data/rmg.py +++ b/rmgpy/data/rmg.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/solvation.py b/rmgpy/data/solvation.py index 585cbd2e28..8c6d27f0dd 100644 --- a/rmgpy/data/solvation.py +++ b/rmgpy/data/solvation.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/statmech.py b/rmgpy/data/statmech.py index ad06fe54ec..93206f9425 100644 --- a/rmgpy/data/statmech.py +++ b/rmgpy/data/statmech.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/statmechfit.py b/rmgpy/data/statmechfit.py index 31fe4892ba..c6a82edb85 100644 --- a/rmgpy/data/statmechfit.py +++ b/rmgpy/data/statmechfit.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/surface.py b/rmgpy/data/surface.py index 2c930a13ff..bc3fa3971c 100644 --- a/rmgpy/data/surface.py +++ b/rmgpy/data/surface.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index 5a699ae223..b6ab64fcd2 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/transport.py b/rmgpy/data/transport.py index 14324a55a6..858876134f 100644 --- a/rmgpy/data/transport.py +++ b/rmgpy/data/transport.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/vaporLiquidMassTransfer.py b/rmgpy/data/vaporLiquidMassTransfer.py index 2abb0fd106..25672e0c66 100644 --- a/rmgpy/data/vaporLiquidMassTransfer.py +++ b/rmgpy/data/vaporLiquidMassTransfer.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/display.py b/rmgpy/display.py index cf9a40d2d2..dfb1665dae 100644 --- a/rmgpy/display.py +++ b/rmgpy/display.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/exceptions.py b/rmgpy/exceptions.py index f2e7dae460..8abebebda9 100644 --- a/rmgpy/exceptions.py +++ b/rmgpy/exceptions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/__init__.py b/rmgpy/kinetics/__init__.py index b3f8eec12e..161af48d3b 100644 --- a/rmgpy/kinetics/__init__.py +++ b/rmgpy/kinetics/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/arrhenius.pxd b/rmgpy/kinetics/arrhenius.pxd index 2d39ac48d4..541c71f2a3 100644 --- a/rmgpy/kinetics/arrhenius.pxd +++ b/rmgpy/kinetics/arrhenius.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/arrhenius.pyx b/rmgpy/kinetics/arrhenius.pyx index dff4c7133c..43b58dd830 100644 --- a/rmgpy/kinetics/arrhenius.pyx +++ b/rmgpy/kinetics/arrhenius.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/chebyshev.pxd b/rmgpy/kinetics/chebyshev.pxd index 309440ad92..b7f1dcb700 100644 --- a/rmgpy/kinetics/chebyshev.pxd +++ b/rmgpy/kinetics/chebyshev.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/chebyshev.pyx b/rmgpy/kinetics/chebyshev.pyx index 7e8a24835f..b617928dfb 100644 --- a/rmgpy/kinetics/chebyshev.pyx +++ b/rmgpy/kinetics/chebyshev.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/diffusionLimited.py b/rmgpy/kinetics/diffusionLimited.py index 86310ba89f..fcffbd0110 100644 --- a/rmgpy/kinetics/diffusionLimited.py +++ b/rmgpy/kinetics/diffusionLimited.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/falloff.pxd b/rmgpy/kinetics/falloff.pxd index 78899e8214..cc0cd98706 100644 --- a/rmgpy/kinetics/falloff.pxd +++ b/rmgpy/kinetics/falloff.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/falloff.pyx b/rmgpy/kinetics/falloff.pyx index 49ba56dae5..8107cc06a3 100644 --- a/rmgpy/kinetics/falloff.pyx +++ b/rmgpy/kinetics/falloff.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/kineticsdata.pxd b/rmgpy/kinetics/kineticsdata.pxd index e0322ba044..93314cb2b1 100644 --- a/rmgpy/kinetics/kineticsdata.pxd +++ b/rmgpy/kinetics/kineticsdata.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/kineticsdata.pyx b/rmgpy/kinetics/kineticsdata.pyx index 292a56a7ab..e5555300f2 100644 --- a/rmgpy/kinetics/kineticsdata.pyx +++ b/rmgpy/kinetics/kineticsdata.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/model.pxd b/rmgpy/kinetics/model.pxd index 9f2fa3f28c..78e8f9fde7 100644 --- a/rmgpy/kinetics/model.pxd +++ b/rmgpy/kinetics/model.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/model.pyx b/rmgpy/kinetics/model.pyx index 262b33142b..5af845f25b 100644 --- a/rmgpy/kinetics/model.pyx +++ b/rmgpy/kinetics/model.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/surface.pxd b/rmgpy/kinetics/surface.pxd index 0a834ea5a9..6f6c783550 100644 --- a/rmgpy/kinetics/surface.pxd +++ b/rmgpy/kinetics/surface.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/surface.pyx b/rmgpy/kinetics/surface.pyx index 100faa5dda..5e1eca4b80 100644 --- a/rmgpy/kinetics/surface.pyx +++ b/rmgpy/kinetics/surface.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/tunneling.pxd b/rmgpy/kinetics/tunneling.pxd index e75f2d170d..9d575eb90c 100644 --- a/rmgpy/kinetics/tunneling.pxd +++ b/rmgpy/kinetics/tunneling.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/tunneling.pyx b/rmgpy/kinetics/tunneling.pyx index 070141bfaf..44ba0433fd 100644 --- a/rmgpy/kinetics/tunneling.pyx +++ b/rmgpy/kinetics/tunneling.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/uncertainties.pxd b/rmgpy/kinetics/uncertainties.pxd index 41ee3d0541..1ea587bbfd 100644 --- a/rmgpy/kinetics/uncertainties.pxd +++ b/rmgpy/kinetics/uncertainties.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/uncertainties.pyx b/rmgpy/kinetics/uncertainties.pyx index 49d08e7f33..ad08b54a52 100644 --- a/rmgpy/kinetics/uncertainties.pyx +++ b/rmgpy/kinetics/uncertainties.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/ml/__init__.py b/rmgpy/ml/__init__.py index 1565f9f655..c89b3ecc0b 100644 --- a/rmgpy/ml/__init__.py +++ b/rmgpy/ml/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/ml/estimator.py b/rmgpy/ml/estimator.py index 81e1d9e701..a032bceff4 100644 --- a/rmgpy/ml/estimator.py +++ b/rmgpy/ml/estimator.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/__init__.py b/rmgpy/molecule/__init__.py index 85e738467a..5e8a6f7439 100644 --- a/rmgpy/molecule/__init__.py +++ b/rmgpy/molecule/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/adjlist.py b/rmgpy/molecule/adjlist.py index 8e654d0334..b09ab381b4 100644 --- a/rmgpy/molecule/adjlist.py +++ b/rmgpy/molecule/adjlist.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/atomtype.pxd b/rmgpy/molecule/atomtype.pxd index dbd168c4a0..2c5ebca29e 100644 --- a/rmgpy/molecule/atomtype.pxd +++ b/rmgpy/molecule/atomtype.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 1edebcdb2f..a863f1d4eb 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/atomtypedatabase.py b/rmgpy/molecule/atomtypedatabase.py index 9f4c9cf79e..4cfaf6b50a 100644 --- a/rmgpy/molecule/atomtypedatabase.py +++ b/rmgpy/molecule/atomtypedatabase.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/converter.pxd b/rmgpy/molecule/converter.pxd index a6ec0f9ee2..bb1ef32a16 100644 --- a/rmgpy/molecule/converter.pxd +++ b/rmgpy/molecule/converter.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/converter.py b/rmgpy/molecule/converter.py index 5142f91652..2585690d74 100644 --- a/rmgpy/molecule/converter.py +++ b/rmgpy/molecule/converter.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/draw.py b/rmgpy/molecule/draw.py index 377ca12a39..ed4a1904b0 100644 --- a/rmgpy/molecule/draw.py +++ b/rmgpy/molecule/draw.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/element.pxd b/rmgpy/molecule/element.pxd index 81623e4092..33ddcb7d65 100644 --- a/rmgpy/molecule/element.pxd +++ b/rmgpy/molecule/element.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/element.py b/rmgpy/molecule/element.py index d3a8e75411..86b38c4aa5 100644 --- a/rmgpy/molecule/element.py +++ b/rmgpy/molecule/element.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/filtration.py b/rmgpy/molecule/filtration.py index 1a52596666..bf94647d58 100644 --- a/rmgpy/molecule/filtration.py +++ b/rmgpy/molecule/filtration.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/fragment.py b/rmgpy/molecule/fragment.py index 11643376a2..8b6c92d51d 100644 --- a/rmgpy/molecule/fragment.py +++ b/rmgpy/molecule/fragment.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/fragment_utils.py b/rmgpy/molecule/fragment_utils.py index da8638c6cd..be195491db 100644 --- a/rmgpy/molecule/fragment_utils.py +++ b/rmgpy/molecule/fragment_utils.py @@ -1,3 +1,32 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + import random import re import os diff --git a/rmgpy/molecule/graph.pxd b/rmgpy/molecule/graph.pxd index 31499a9fb5..26a4dac3e4 100644 --- a/rmgpy/molecule/graph.pxd +++ b/rmgpy/molecule/graph.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/graph.pyx b/rmgpy/molecule/graph.pyx index 89760d7c4a..9d958f18f3 100644 --- a/rmgpy/molecule/graph.pyx +++ b/rmgpy/molecule/graph.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/group.pxd b/rmgpy/molecule/group.pxd index 281089f292..8bb1d43e0b 100644 --- a/rmgpy/molecule/group.pxd +++ b/rmgpy/molecule/group.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index cac3077295..85ebf25540 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/inchi.pxd b/rmgpy/molecule/inchi.pxd index d4f966fbf6..6e89519eae 100644 --- a/rmgpy/molecule/inchi.pxd +++ b/rmgpy/molecule/inchi.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/inchi.py b/rmgpy/molecule/inchi.py index 438b2b1532..a13dd9c820 100644 --- a/rmgpy/molecule/inchi.py +++ b/rmgpy/molecule/inchi.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/kekulize.pyx b/rmgpy/molecule/kekulize.pyx index 166380c351..0305b2eb48 100644 --- a/rmgpy/molecule/kekulize.pyx +++ b/rmgpy/molecule/kekulize.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index 6bbbef015a..296393740e 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index f18b4feaa4..ca405319a6 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/pathfinder.pxd b/rmgpy/molecule/pathfinder.pxd index 1403d046bc..d5f86bd16d 100644 --- a/rmgpy/molecule/pathfinder.pxd +++ b/rmgpy/molecule/pathfinder.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/pathfinder.py b/rmgpy/molecule/pathfinder.py index dc4d9eeeb5..ea798889c1 100644 --- a/rmgpy/molecule/pathfinder.py +++ b/rmgpy/molecule/pathfinder.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/resonance.pxd b/rmgpy/molecule/resonance.pxd index 47aa3c01c1..ba95a1d6f5 100644 --- a/rmgpy/molecule/resonance.pxd +++ b/rmgpy/molecule/resonance.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 23fc598684..08f4142694 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/symmetry.pxd b/rmgpy/molecule/symmetry.pxd index c18ed0d714..bd4ff70ac2 100644 --- a/rmgpy/molecule/symmetry.pxd +++ b/rmgpy/molecule/symmetry.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/symmetry.py b/rmgpy/molecule/symmetry.py index 474e413d37..e27ab66186 100644 --- a/rmgpy/molecule/symmetry.py +++ b/rmgpy/molecule/symmetry.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/translator.pxd b/rmgpy/molecule/translator.pxd index 20072770e1..3e7f7402d7 100644 --- a/rmgpy/molecule/translator.pxd +++ b/rmgpy/molecule/translator.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/translator.py b/rmgpy/molecule/translator.py index 2cf27e50b2..fdd427e81a 100644 --- a/rmgpy/molecule/translator.py +++ b/rmgpy/molecule/translator.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/util.py b/rmgpy/molecule/util.py index 46f8c3504c..0ebb63569e 100644 --- a/rmgpy/molecule/util.py +++ b/rmgpy/molecule/util.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/vf2.pxd b/rmgpy/molecule/vf2.pxd index 82ca433025..3d9df4cbb6 100644 --- a/rmgpy/molecule/vf2.pxd +++ b/rmgpy/molecule/vf2.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/vf2.pyx b/rmgpy/molecule/vf2.pyx index 9c8b0d73e3..c04c8cd21f 100644 --- a/rmgpy/molecule/vf2.pyx +++ b/rmgpy/molecule/vf2.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/__init__.py b/rmgpy/pdep/__init__.py index 905bd061f9..42c9fac7d9 100644 --- a/rmgpy/pdep/__init__.py +++ b/rmgpy/pdep/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/collision.pxd b/rmgpy/pdep/collision.pxd index e445460a7a..6de4fcd07e 100644 --- a/rmgpy/pdep/collision.pxd +++ b/rmgpy/pdep/collision.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/collision.pyx b/rmgpy/pdep/collision.pyx index 8aec035258..7cde79c28c 100644 --- a/rmgpy/pdep/collision.pyx +++ b/rmgpy/pdep/collision.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/configuration.pxd b/rmgpy/pdep/configuration.pxd index 4f2b5f9989..25607d8d4a 100644 --- a/rmgpy/pdep/configuration.pxd +++ b/rmgpy/pdep/configuration.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/configuration.pyx b/rmgpy/pdep/configuration.pyx index e09b6d598b..15f927d364 100644 --- a/rmgpy/pdep/configuration.pyx +++ b/rmgpy/pdep/configuration.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/cse.pyx b/rmgpy/pdep/cse.pyx index 11ad33e2bf..c5573042e2 100644 --- a/rmgpy/pdep/cse.pyx +++ b/rmgpy/pdep/cse.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/draw.py b/rmgpy/pdep/draw.py index 655c9bba36..0ed358a082 100644 --- a/rmgpy/pdep/draw.py +++ b/rmgpy/pdep/draw.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/me.pyx b/rmgpy/pdep/me.pyx index 8dfbad5ece..e3fc6abc3a 100644 --- a/rmgpy/pdep/me.pyx +++ b/rmgpy/pdep/me.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/msc.pyx b/rmgpy/pdep/msc.pyx index c531358dc9..38aced47e7 100644 --- a/rmgpy/pdep/msc.pyx +++ b/rmgpy/pdep/msc.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index 7aa2d14301..8f5388fcd5 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/reaction.pyx b/rmgpy/pdep/reaction.pyx index d8e6942de4..c04591e25f 100644 --- a/rmgpy/pdep/reaction.pyx +++ b/rmgpy/pdep/reaction.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/rs.pyx b/rmgpy/pdep/rs.pyx index a26c196361..9ab846ad01 100644 --- a/rmgpy/pdep/rs.pyx +++ b/rmgpy/pdep/rs.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/sls.py b/rmgpy/pdep/sls.py index 341ff89860..c945897165 100644 --- a/rmgpy/pdep/sls.py +++ b/rmgpy/pdep/sls.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/__init__.py b/rmgpy/qm/__init__.py index 23a7d808df..37ebf10673 100644 --- a/rmgpy/qm/__init__.py +++ b/rmgpy/qm/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/gaussian.py b/rmgpy/qm/gaussian.py index 1b39e049fe..d5aae25da9 100644 --- a/rmgpy/qm/gaussian.py +++ b/rmgpy/qm/gaussian.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/main.py b/rmgpy/qm/main.py index 91fc8205c0..83a0fa0dd6 100644 --- a/rmgpy/qm/main.py +++ b/rmgpy/qm/main.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/molecule.py b/rmgpy/qm/molecule.py index 238871a21e..6008770c75 100644 --- a/rmgpy/qm/molecule.py +++ b/rmgpy/qm/molecule.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/mopac.py b/rmgpy/qm/mopac.py index 22bb2ad511..e76de009c2 100644 --- a/rmgpy/qm/mopac.py +++ b/rmgpy/qm/mopac.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/qmdata.py b/rmgpy/qm/qmdata.py index 6bf0b6a44e..91fcc05d41 100644 --- a/rmgpy/qm/qmdata.py +++ b/rmgpy/qm/qmdata.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/qmverifier.py b/rmgpy/qm/qmverifier.py index a48316d07e..de7e66378a 100644 --- a/rmgpy/qm/qmverifier.py +++ b/rmgpy/qm/qmverifier.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/symmetry.py b/rmgpy/qm/symmetry.py index c64e54e296..0a0a01c079 100644 --- a/rmgpy/qm/symmetry.py +++ b/rmgpy/qm/symmetry.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/quantity.pxd b/rmgpy/quantity.pxd index c8a54031d0..8891d302e8 100644 --- a/rmgpy/quantity.pxd +++ b/rmgpy/quantity.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/quantity.py b/rmgpy/quantity.py index 877e44b748..f180be9c6c 100644 --- a/rmgpy/quantity.py +++ b/rmgpy/quantity.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reaction.pxd b/rmgpy/reaction.pxd index 184df7d567..e17b74c2e8 100644 --- a/rmgpy/reaction.pxd +++ b/rmgpy/reaction.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index 229545f3c9..1381785286 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/__init__.py b/rmgpy/rmg/__init__.py index 0cff7c4312..48546aa2c3 100644 --- a/rmgpy/rmg/__init__.py +++ b/rmgpy/rmg/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/decay.py b/rmgpy/rmg/decay.py index 4ffd821514..114f0d8939 100644 --- a/rmgpy/rmg/decay.py +++ b/rmgpy/rmg/decay.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index 28691a7424..8ba5c23d6d 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -1,10 +1,10 @@ - +#!/usr/bin/env python3 ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/listener.py b/rmgpy/rmg/listener.py index 287d635c26..40d2a2708a 100644 --- a/rmgpy/rmg/listener.py +++ b/rmgpy/rmg/listener.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index e0ac413b91..eaa4a732eb 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index cacf5dee96..c477332787 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/output.py b/rmgpy/rmg/output.py index bcd40c0826..2bc92b8b9b 100644 --- a/rmgpy/rmg/output.py +++ b/rmgpy/rmg/output.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/pdep.py b/rmgpy/rmg/pdep.py index f6daa5292c..701bf86365 100644 --- a/rmgpy/rmg/pdep.py +++ b/rmgpy/rmg/pdep.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/react.py b/rmgpy/rmg/react.py index c533d1bb99..4780d9c02b 100644 --- a/rmgpy/rmg/react.py +++ b/rmgpy/rmg/react.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/reactionmechanismsimulator_reactors.py b/rmgpy/rmg/reactionmechanismsimulator_reactors.py index 4831586f3c..b01dfc448e 100644 --- a/rmgpy/rmg/reactionmechanismsimulator_reactors.py +++ b/rmgpy/rmg/reactionmechanismsimulator_reactors.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/settings.py b/rmgpy/rmg/settings.py index 20ed5a9e3f..9f73d8b20a 100644 --- a/rmgpy/rmg/settings.py +++ b/rmgpy/rmg/settings.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmgobject.pxd b/rmgpy/rmgobject.pxd index 73dbc06fc7..a22b40af9c 100644 --- a/rmgpy/rmgobject.pxd +++ b/rmgpy/rmgobject.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmgobject.pyx b/rmgpy/rmgobject.pyx index 726cc90b27..c77f3a9099 100644 --- a/rmgpy/rmgobject.pyx +++ b/rmgpy/rmgobject.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/__init__.py b/rmgpy/solver/__init__.py index 8775003159..cae5c26d31 100644 --- a/rmgpy/solver/__init__.py +++ b/rmgpy/solver/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/base.pxd b/rmgpy/solver/base.pxd index 539ffd5884..ce1ee3b833 100644 --- a/rmgpy/solver/base.pxd +++ b/rmgpy/solver/base.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/base.pyx b/rmgpy/solver/base.pyx index 3470c95088..ad088aed9a 100644 --- a/rmgpy/solver/base.pyx +++ b/rmgpy/solver/base.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/liquid.pyx b/rmgpy/solver/liquid.pyx index 9ebc9889b6..aefd38e030 100644 --- a/rmgpy/solver/liquid.pyx +++ b/rmgpy/solver/liquid.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/mbSampled.pyx b/rmgpy/solver/mbSampled.pyx index b701356c7e..18d7638140 100644 --- a/rmgpy/solver/mbSampled.pyx +++ b/rmgpy/solver/mbSampled.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/simple.pyx b/rmgpy/solver/simple.pyx index 03d9b414a5..f446443f0c 100644 --- a/rmgpy/solver/simple.pyx +++ b/rmgpy/solver/simple.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/surface.pyx b/rmgpy/solver/surface.pyx index c9fc786285..8fa1fb7ec7 100644 --- a/rmgpy/solver/surface.pyx +++ b/rmgpy/solver/surface.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/termination.py b/rmgpy/solver/termination.py index 3a61f7e02f..06a9a4d738 100644 --- a/rmgpy/solver/termination.py +++ b/rmgpy/solver/termination.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/species.pxd b/rmgpy/species.pxd index 0e30ce2b0e..7540229c48 100644 --- a/rmgpy/species.pxd +++ b/rmgpy/species.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/species.py b/rmgpy/species.py index a75dc94e8f..9378129881 100644 --- a/rmgpy/species.py +++ b/rmgpy/species.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/__init__.py b/rmgpy/statmech/__init__.py index f633fe9280..9087b2dba0 100644 --- a/rmgpy/statmech/__init__.py +++ b/rmgpy/statmech/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/conformer.pxd b/rmgpy/statmech/conformer.pxd index 4cd7eb99ac..161ed1b9f0 100644 --- a/rmgpy/statmech/conformer.pxd +++ b/rmgpy/statmech/conformer.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/conformer.pyx b/rmgpy/statmech/conformer.pyx index 4ee18b77ec..8570c202f4 100644 --- a/rmgpy/statmech/conformer.pyx +++ b/rmgpy/statmech/conformer.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/mode.pxd b/rmgpy/statmech/mode.pxd index 9be28471e0..387c380d0d 100644 --- a/rmgpy/statmech/mode.pxd +++ b/rmgpy/statmech/mode.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/mode.pyx b/rmgpy/statmech/mode.pyx index a552992f71..a9a49acc36 100644 --- a/rmgpy/statmech/mode.pyx +++ b/rmgpy/statmech/mode.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/ndTorsions.py b/rmgpy/statmech/ndTorsions.py index c71675a18b..38cb27da18 100644 --- a/rmgpy/statmech/ndTorsions.py +++ b/rmgpy/statmech/ndTorsions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/rotation.pxd b/rmgpy/statmech/rotation.pxd index 943f99500b..2674d55865 100644 --- a/rmgpy/statmech/rotation.pxd +++ b/rmgpy/statmech/rotation.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/rotation.pyx b/rmgpy/statmech/rotation.pyx index 90f5ac719d..f95973bfd1 100644 --- a/rmgpy/statmech/rotation.pyx +++ b/rmgpy/statmech/rotation.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/schrodinger.pxd b/rmgpy/statmech/schrodinger.pxd index ce42a09b1c..8e1fb2ebc4 100644 --- a/rmgpy/statmech/schrodinger.pxd +++ b/rmgpy/statmech/schrodinger.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/schrodinger.pyx b/rmgpy/statmech/schrodinger.pyx index 95d939dc90..50955e6353 100644 --- a/rmgpy/statmech/schrodinger.pyx +++ b/rmgpy/statmech/schrodinger.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/torsion.pxd b/rmgpy/statmech/torsion.pxd index 2a39dbc506..6bf4ea637b 100644 --- a/rmgpy/statmech/torsion.pxd +++ b/rmgpy/statmech/torsion.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/torsion.pyx b/rmgpy/statmech/torsion.pyx index a968addb23..7f373d8cfd 100644 --- a/rmgpy/statmech/torsion.pyx +++ b/rmgpy/statmech/torsion.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/translation.pxd b/rmgpy/statmech/translation.pxd index 4556029d00..d572445267 100644 --- a/rmgpy/statmech/translation.pxd +++ b/rmgpy/statmech/translation.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/translation.pyx b/rmgpy/statmech/translation.pyx index d44e6940b7..c7336ee80e 100644 --- a/rmgpy/statmech/translation.pyx +++ b/rmgpy/statmech/translation.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/vibration.pxd b/rmgpy/statmech/vibration.pxd index 628ca0f6e7..85e1306d13 100644 --- a/rmgpy/statmech/vibration.pxd +++ b/rmgpy/statmech/vibration.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/vibration.pyx b/rmgpy/statmech/vibration.pyx index 9201893b69..17c335dad0 100644 --- a/rmgpy/statmech/vibration.pyx +++ b/rmgpy/statmech/vibration.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/stats.py b/rmgpy/stats.py index a129390040..3c25efcbb4 100644 --- a/rmgpy/stats.py +++ b/rmgpy/stats.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/__init__.py b/rmgpy/thermo/__init__.py index a7231072bd..df48a09d7b 100644 --- a/rmgpy/thermo/__init__.py +++ b/rmgpy/thermo/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/model.pxd b/rmgpy/thermo/model.pxd index 98dd295a5e..6c432cb502 100644 --- a/rmgpy/thermo/model.pxd +++ b/rmgpy/thermo/model.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/model.pyx b/rmgpy/thermo/model.pyx index 502c863925..cf8ff2a4b2 100644 --- a/rmgpy/thermo/model.pyx +++ b/rmgpy/thermo/model.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/nasa.pxd b/rmgpy/thermo/nasa.pxd index 6922c51e54..2a306ca46d 100644 --- a/rmgpy/thermo/nasa.pxd +++ b/rmgpy/thermo/nasa.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/nasa.pyx b/rmgpy/thermo/nasa.pyx index a12b086332..c89cb9bab1 100644 --- a/rmgpy/thermo/nasa.pyx +++ b/rmgpy/thermo/nasa.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermodata.pxd b/rmgpy/thermo/thermodata.pxd index 0a1d08b12f..70f035aad7 100644 --- a/rmgpy/thermo/thermodata.pxd +++ b/rmgpy/thermo/thermodata.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermodata.pyx b/rmgpy/thermo/thermodata.pyx index 0b2afb3a69..075f750433 100644 --- a/rmgpy/thermo/thermodata.pyx +++ b/rmgpy/thermo/thermodata.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermoengine.py b/rmgpy/thermo/thermoengine.py index e8840770a5..0e16c3a7b8 100644 --- a/rmgpy/thermo/thermoengine.py +++ b/rmgpy/thermo/thermoengine.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/wilhoit.pxd b/rmgpy/thermo/wilhoit.pxd index e2cd2419e4..f6494657a3 100644 --- a/rmgpy/thermo/wilhoit.pxd +++ b/rmgpy/thermo/wilhoit.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/wilhoit.pyx b/rmgpy/thermo/wilhoit.pyx index e4666a8ecf..b9eb63dd97 100644 --- a/rmgpy/thermo/wilhoit.pyx +++ b/rmgpy/thermo/wilhoit.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/__init__.py b/rmgpy/tools/__init__.py index 1565f9f655..c89b3ecc0b 100644 --- a/rmgpy/tools/__init__.py +++ b/rmgpy/tools/__init__.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/canteramodel.py b/rmgpy/tools/canteramodel.py index 2db342ccd4..e488917f65 100644 --- a/rmgpy/tools/canteramodel.py +++ b/rmgpy/tools/canteramodel.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/ckcsvparser.py b/rmgpy/tools/ckcsvparser.py index f1db3c312d..8db90594d8 100644 --- a/rmgpy/tools/ckcsvparser.py +++ b/rmgpy/tools/ckcsvparser.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/compare_cantera_yaml.py b/rmgpy/tools/compare_cantera_yaml.py index 78ab0b0bd7..43eb665967 100755 --- a/rmgpy/tools/compare_cantera_yaml.py +++ b/rmgpy/tools/compare_cantera_yaml.py @@ -1,4 +1,32 @@ #!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + """ Script to compare two Cantera YAML files. diff --git a/rmgpy/tools/data.py b/rmgpy/tools/data.py index 78812f4851..a411e9fd07 100644 --- a/rmgpy/tools/data.py +++ b/rmgpy/tools/data.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/diffmodels.py b/rmgpy/tools/diffmodels.py index 6d24a2d686..980428ffef 100644 --- a/rmgpy/tools/diffmodels.py +++ b/rmgpy/tools/diffmodels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/fluxdiagram.py b/rmgpy/tools/fluxdiagram.py index 7576c3ecd1..dd8ce75056 100644 --- a/rmgpy/tools/fluxdiagram.py +++ b/rmgpy/tools/fluxdiagram.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/generatereactions.py b/rmgpy/tools/generatereactions.py index d37ea85e5c..698d51508f 100644 --- a/rmgpy/tools/generatereactions.py +++ b/rmgpy/tools/generatereactions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/globaluncertainty.py b/rmgpy/tools/globaluncertainty.py index 3ce9c64f26..d3a4f0b92f 100644 --- a/rmgpy/tools/globaluncertainty.py +++ b/rmgpy/tools/globaluncertainty.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/isotopes.py b/rmgpy/tools/isotopes.py index b9650dabef..4c7bfcfe0b 100644 --- a/rmgpy/tools/isotopes.py +++ b/rmgpy/tools/isotopes.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/loader.py b/rmgpy/tools/loader.py index 481d506fab..56dcbc559c 100644 --- a/rmgpy/tools/loader.py +++ b/rmgpy/tools/loader.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/mergemodels.py b/rmgpy/tools/mergemodels.py index 7aabda32d9..7869348c62 100644 --- a/rmgpy/tools/mergemodels.py +++ b/rmgpy/tools/mergemodels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/observablesregression.py b/rmgpy/tools/observablesregression.py index b9e3e671db..62693ae896 100644 --- a/rmgpy/tools/observablesregression.py +++ b/rmgpy/tools/observablesregression.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/plot.py b/rmgpy/tools/plot.py index 615441871a..cf52766402 100644 --- a/rmgpy/tools/plot.py +++ b/rmgpy/tools/plot.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/regression.py b/rmgpy/tools/regression.py index 0ef5be79ab..c62dfc46fd 100644 --- a/rmgpy/tools/regression.py +++ b/rmgpy/tools/regression.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/simulate.py b/rmgpy/tools/simulate.py index e6648e855f..c9b6a784c7 100644 --- a/rmgpy/tools/simulate.py +++ b/rmgpy/tools/simulate.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/uncertainty.py b/rmgpy/tools/uncertainty.py index 46a05529c9..7561bcf30f 100644 --- a/rmgpy/tools/uncertainty.py +++ b/rmgpy/tools/uncertainty.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/transport.py b/rmgpy/transport.py index 6c97b81a1b..4598b18a9b 100644 --- a/rmgpy/transport.py +++ b/rmgpy/transport.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/util.py b/rmgpy/util.py index 0999fd0179..3849797738 100644 --- a/rmgpy/util.py +++ b/rmgpy/util.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/version.py b/rmgpy/version.py index 5cbd65179b..362e59adaa 100644 --- a/rmgpy/version.py +++ b/rmgpy/version.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/yaml_cantera1.py b/rmgpy/yaml_cantera1.py index 374da2cb72..7dd5c145cd 100644 --- a/rmgpy/yaml_cantera1.py +++ b/rmgpy/yaml_cantera1.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2024 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py index 916d6c93f9..a94d60830a 100644 --- a/rmgpy/yaml_cantera2.py +++ b/rmgpy/yaml_cantera2.py @@ -1,8 +1,10 @@ +#!/usr/bin/env python3 + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/yaml_rms.py b/rmgpy/yaml_rms.py index 4132b0ae05..54169fabdd 100644 --- a/rmgpy/yaml_rms.py +++ b/rmgpy/yaml_rms.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/checkModels.py b/scripts/checkModels.py index 6d5f37cb94..45aab41c1b 100644 --- a/scripts/checkModels.py +++ b/scripts/checkModels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/diffModels.py b/scripts/diffModels.py index daf77a9da4..22d875b6a1 100644 --- a/scripts/diffModels.py +++ b/scripts/diffModels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateChemkinHTML.py b/scripts/generateChemkinHTML.py index 11c546cd4d..2d58bff2a3 100644 --- a/scripts/generateChemkinHTML.py +++ b/scripts/generateChemkinHTML.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateFluxDiagram.py b/scripts/generateFluxDiagram.py index bf3556f426..2e7ba40f4b 100644 --- a/scripts/generateFluxDiagram.py +++ b/scripts/generateFluxDiagram.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateReactions.py b/scripts/generateReactions.py index dee87c46a6..2796381667 100644 --- a/scripts/generateReactions.py +++ b/scripts/generateReactions.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateTree.py b/scripts/generateTree.py index 262468384c..1aab3bf5cd 100644 --- a/scripts/generateTree.py +++ b/scripts/generateTree.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/isotopes.py b/scripts/isotopes.py index 1be934e10d..e22782840b 100644 --- a/scripts/isotopes.py +++ b/scripts/isotopes.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/machineWriteDatabase.py b/scripts/machineWriteDatabase.py index e2e43e90a1..3dc8c9991b 100644 --- a/scripts/machineWriteDatabase.py +++ b/scripts/machineWriteDatabase.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/mergeModels.py b/scripts/mergeModels.py index 5e30162abe..11555a5bc6 100644 --- a/scripts/mergeModels.py +++ b/scripts/mergeModels.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/rmg2to3.py b/scripts/rmg2to3.py index 99517351a0..0abc81c3b4 100644 --- a/scripts/rmg2to3.py +++ b/scripts/rmg2to3.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/simulate.py b/scripts/simulate.py index a07bc64d84..74de992f52 100644 --- a/scripts/simulate.py +++ b/scripts/simulate.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/standardizeModelSpeciesNames.py b/scripts/standardizeModelSpeciesNames.py index 8d26712c51..452d38fb2a 100644 --- a/scripts/standardizeModelSpeciesNames.py +++ b/scripts/standardizeModelSpeciesNames.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/thermoEstimator.py b/scripts/thermoEstimator.py index a445a9410b..46a9d4ed7d 100644 --- a/scripts/thermoEstimator.py +++ b/scripts/thermoEstimator.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/setup.py b/setup.py index 39a35d7d4a..5c190b6879 100644 --- a/setup.py +++ b/setup.py @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a #