Add new pyiron_workflow docker

.github/workflows/push.yml

@@ -61,8 +61,43 @@ jobs:
         with:
           path: environment/*.yml
           key: all_env_${{ steps.date.outputs.date }}$
+  build_pyiron_workflow:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/checkout@v4
+        with:
+          repository: pyiron-workshop/DPG-tutorial-2025
+          path: pyiron_workflow/DPG-tutorial-2025
+      - uses: actions/checkout@v4
+        with:
+          repository: samwaseda/tensile_test
+          path: pyiron_workflow/tensile_test
+      - name: Get current date
+        id: date
+        run: echo "date=$(date +%F)" >> $GITHUB_OUTPUT
+      - name: Login to DockerHub Registry
+        run: echo ${{ secrets.DOCKERHUB_PASSWORD }} | docker login -u ${{ secrets.DOCKERHUB_USERNAME }} --password-stdin
+      - name: Build pyiron/pyiron_workflow
+        timeout-minutes: 10
+        run: |
+          docker build -t pyiron/pyiron_workflow:latest pyiron_workflow/
+          docker tag pyiron/pyiron_workflow:latest pyiron/pyiron_workflow:"$(date +%F)"
+      # Publish
+      - run: docker images
+      - run: docker push pyiron/pyiron_workflow:latest
+      - run: docker push pyiron/pyiron_workflow:"$(date +%F)"
+      # Export Environments
+      - run: mkdir -p environment; chmod 777 environment
+      - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/pyiron_workflow /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_workflow_$(date +%F).yml;'
+      - run: ls -al environment
+      - name: cache
+        uses: actions/cache/save@v4
+        with:
+          path: environment/*.yml
+          key: pyiron_workflow_env_${{ steps.date.outputs.date }}$
   release:
-    needs: [build]
+    needs: [build, build_pyiron_workflow]
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v4
@@ -75,6 +110,11 @@ jobs:
           tag: ${{ steps.date.outputs.date }}
           tag_exists_error: false
           message: ""
+      - name: cache_cmti
+        uses: actions/cache/restore@v4
+        with:
+          path: environment/*.yml
+          key: pyiron_workflow_env_${{ steps.date.outputs.date }}$
       - name: cache
         uses: actions/cache/restore@v4
         with:

.github/workflows/testing.yml

@@ -100,6 +100,38 @@ jobs:
         with:
           path: environment/*.yml
           key: all_env_-${{ steps.date.outputs.date }}
+  build_pyiron_workflow:
+    needs: [pip_check]
+    runs-on: ubuntu-latest
+    steps:
+      - name: Get current date
+        id: date
+        run: echo "date=$(date +%F)" >> $GITHUB_OUTPUT
+      - uses: actions/checkout@v4
+      - uses: actions/checkout@v4
+        with:
+          repository: pyiron-workshop/DPG-tutorial-2025
+          path: pyiron_workflow/DPG-tutorial-2025
+      - uses: actions/checkout@v4
+        with:
+          repository: samwaseda/tensile_test
+          path: pyiron_workflow/tensile_test
+      - name: Build pyiron/pyiron_workflow
+        timeout-minutes: 60
+        run: |
+          docker build -t pyiron/pyiron_workflow:latest pyiron_workflow/
+          docker tag pyiron/pyiron_workflow:latest pyiron/pyiron_workflow:"$(date +%F)"
+      - run: docker images
+      - run: mkdir -p environment; chmod 777 environment
+      - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/pyiron_workflow /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_workflow_$(date +%F).yml;'
+      - name: cache
+        uses: actions/cache/save@v4
+        with:
+          path: environment/*.yml
+          key: pyiron_workflow_-${{ steps.date.outputs.date }}
+      - name: test pyiron/pyiron_workflow
+        run: |
+          docker run -v $(pwd)/pyiron_workflow/test:/home/jovyan/test --rm pyiron/pyiron_workflow /bin/bash -c 'source /opt/conda/bin/activate; python test/import.py;'
   check:
     needs: [build]
     runs-on: ubuntu-latest

pyiron_workflow/Dockerfile

@@ -0,0 +1,53 @@
+ARG ROOT_IMAGE=quay.io/jupyter/base-notebook:b74418220768 AS root_image
+FROM $ROOT_IMAGE
+
+MAINTAINER Niklas Siemer <n.siemer@mpi-susmat.de>
+
+ARG DOCKER_UID="1000"
+ARG DOCKER_GID="100"
+
+# Configure environment
+ENV CONDA_DIR=/opt/conda \
+    SHELL=/bin/bash \
+    LC_ALL=en_US.UTF-8 \
+    LANG=en_US.UTF-8 \
+    LANGUAGE=en_US.UTF-8 \
+    DOCKER_UID=$DOCKER_UID \
+    DOCKER_GID=$DOCKER_GID \
+    HOME=/home/$NB_USER \
+    OMPI_MCA_plm=isolated \
+    OMPI_MCA_rmaps_base_oversubscribe=yes \
+    OMPI_MCA_btl_vader_single_copy_mechanism=none
+
+# apt installation as root
+USER root
+
+# copy list of apt packages to be installed  
+COPY apt.txt /tmp/
+
+# install the packages and clean up
+RUN apt-get update -y &&\
+    xargs -a /tmp/apt.txt apt-get install -y &&\
+    apt-get clean &&\
+    rm /tmp/apt.txt 
+
+# install conda packages as $DOCKER_USER
+USER ${DOCKER_UID}
+WORKDIR ${HOME}
+ARG PYTHON_VERSION=default
+
+COPY . ${HOME}/
+RUN mamba env update -n base -f ${HOME}/environment.yml && \
+    mamba clean --all -f -y && \
+    mamba list && \
+    mv ${HOME}/pyiron_config ${HOME}/.pyiron
+
+# Fix permissions on /etc/jupyter as root
+USER root
+RUN fix-permissions /etc/jupyter/ &&\
+    fix-permissions ${HOME} && \
+    fix-permissions ${CONDA_DIR}
+
+# switch back to DOCKER_USER
+USER $DOCKER_UID
+WORKDIR $HOME

pyiron_workflow/apt.txt

@@ -0,0 +1,5 @@
+libgl1
+cmake
+libglx-mesa0
+patch
+git

pyiron_workflow/environment.yml

@@ -0,0 +1,28 @@
+channels:
+  - conda-forge
+  - nodefaults
+dependencies:
+  - git =2.46.0
+  - gxx
+  - pyiron 
+  - pyiron_atomistics =0.7
+  - pyiron-data =0.0.30
+  - nglview =3.1.4
+  - lammps =2024.06.27=*openmpi*
+  - openkim-models =2021.01.28
+  - nbgitpuller =1.2.2
+  - python-ace =0.3.0
+  - calphy =1.4.3
+  - pyxtal =1.0.9
+  - sphinxdft =3.1
+  - numpy >1.20,<2
+  - ase =3.25.0
+  - damask =3.0.2
+  - requests =2.32.4
+  - matplotlib
+  - pyiron_workflow =0.12.0
+  - pyironflow =0.0.9
+  - pip
+  - pip:
+    - git+https://github.com/pmrv/python-ace.git
+    - tensorpotential ==0.4.5

pyiron_workflow/pyiron_config

@@ -0,0 +1,4 @@
+[DEFAULT]
+PROJECT_CHECK_ENABLED = False
+DISABLE_DATABASE = True
+

pyiron_workflow/test/import.py

@@ -0,0 +1,2 @@
+from pyiron_atomistics import Project
+Project('.').create.structure.bulk("Fe").repeat(2).plot3d()