Test actions

.github/workflows/pytest.yaml

@@ -0,0 +1,45 @@
+name: pytest
+
+on:
+  push:
+    branches:
+     - master
+    tags-ignore:
+      - '**'
+  pull_request:
+
+jobs:
+  tests:
+    name: "Python ${{ matrix.py }} on OS ${{ matrix.os }}"
+    runs-on: ${{ matrix.os }}
+    env:
+      working-directory: .
+
+    strategy:
+      matrix:
+        os: ["ubuntu-latest", "windows-latest"]
+        py: ["3.7", "3.9", "3.10", "3.11"]
+
+    steps:
+      - uses: "actions/checkout@v3"
+
+      - name: Setup python for test ${{ matrix.py }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.py }}
+
+      - name: Install dependencies for testing
+        run: |
+          pip install --upgrade pip
+          pip install pytest pytest-md pytest-emoji pytest-cov
+          pip install git+https://github.com/theochem/gbasis.git@master
+          pip install git+https://github.com/theochem/grid.git@master
+          pip install git+https://github.com/theochem/iodata.git@master
+
+      - name: Install development version
+        run: |
+          pip install .
+
+      - name: Run pytest
+        run: |
+          pytest

MANIFEST.in

@@ -1,5 +1,4 @@
 include LICENSE
 include README.rst
 
-include atomdb/datasets/*/data/*
-include atomdb/datasets/*/raw_data/*
+include atomdb/datasets/*/db/*

atomdb/__init__.py

@@ -24,6 +24,7 @@
 
 from atomdb.promolecule import *
 
+from atomdb.datasets import *
 
 __version__ = version
 r"""AtomDB version string."""

atomdb/datasets/__init__.py

@@ -12,3 +12,9 @@
 #
 # You should have received a copy of the GNU General Public License
 # along with AtomDB. If not, see <http://www.gnu.org/licenses/>.
+from .gaussian import *
+from .hci_augccpwcvqz import *
+from .nist import *
+from .numeric import *
+from .slater import *
+from atomdb.datasets.numeric import *

atomdb/test/test_gaussian.py

@@ -25,6 +25,7 @@
 import numpy as np
 from numpy.testing import assert_equal, assert_almost_equal
 from atomdb.api import load
+import atomdb.datasets
 
 
 TEST_DATAPATH = "atomdb/test/data/"

pyproject.toml

@@ -0,0 +1,94 @@
+# This file is part of AtomDB.
+#
+# AtomDB is free software: you can redistribute it and/or modify it under
+# the terms of the GNU General Public License as published by the Free
+# Software Foundation, either version 3 of the License, or (at your
+# option) any later version.
+#
+# AtomDB is distributed in the hope that it will be useful, but WITHOUT
+# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+# FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+# for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with AtomDB. If not, see <http://www.gnu.org/licenses/>.
+
+[build-system]
+requires = ["setuptools>=65.0", "setuptools_scm[toml]>=7.1.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "AtomDB"
+authors = [
+  { name="QC-Devs Community", email="qcdevs@gmail.com" },
+]
+description = "AtomDB is a database of atomic and ionic properties."
+readme = "README.rst"
+license = {text = "GPL-3.0-or-later"}
+requires-python = ">=3.7"
+classifiers = [
+   'Development Status :: 0 - Released',
+    'Environment :: Console',
+    'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
+    'Operating System :: POSIX :: Linux',
+    'Topic :: Scientific/Engineering :: Physics',
+    'Topic :: Scientific/Engineering :: Chemistry',
+    'Intended Audience :: Science/Research',
+    "Intended Audience :: Education",
+    "Natural Language :: English",
+    'Programming Language :: Python :: 3.7',
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+]
+dependencies = [
+    "numpy>=1.16",
+    "pytest >=2.6",
+    "scipy>=1.4",
+    "msgpack",
+    "h5py",
+]
+dynamic = ["version"]
+
+[project.urls]
+Documentation = "https://atomdb.qcdevs.org"
+Issues = "https://github.com/theochem/atomdb/issues"
+Source = "https://github.com/theochem/atomdb/"
+Changelog = "https://github.com/theochem/atomdb/blob/main/CHANGELOG.md"
+
+[project.optional-dependencies]
+doc = [
+    "ipython",
+    "numpydoc",
+    "sphinx_copybutton",
+    "sphinx-autoapi",
+    "nbsphinx",
+    "nbconvert",
+    "sphinx_rtd_theme",
+    "sphinx_autodoc_typehints",
+    "docutils==0.16",  # Needed to show bullet points in sphinx_rtd_theme
+    "nbsphinx-link"
+]
+
+[tool.black]
+line-length = 100
+
+[tool.ruff]
+# E is pycodestyle
+# F is pyflakes
+# UP is pyupgrade - automatically updates syntax
+# B is flake8-bugbear
+# I is sort imports alphabetically
+# PGH is pygrep-hooks
+# PL is pylint
+# RUF is Ruff-specific rules
+select = ["E", "F", "UP", "B", "I", "PGH", "PL", "RUF"]
+line-length = 100
+ignore = ["PLR2004", "PLR0913", "PLR0912", "PLW2901", "PLR0915", "RUF013"]
+extend-exclude = ["doc/*", "doc/*/*"]
+
+[tool.pytest.ini_options]
+minversion = "7.0"
+testpaths = ["tests"]
+addopts = "-v"