Merge pull request #137 from pyiron/mpie

add environment for cmti@mpie
pyiron · Jan 31, 2024 · 9512919 · 9512919
2 parents 8a0ee52 + 2f83ba0
commit 9512919
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diff --git a/.github/workflows/push.yml b/.github/workflows/push.yml
@@ -32,6 +32,8 @@ jobs:
       - run: docker tag pyiron/experimental:latest pyiron/experimental:"$(date +%F)"
       - run: docker build -t pyiron/continuum:latest continuum/
       - run: docker tag pyiron/continuum:latest pyiron/continuum:"$(date +%F)"
+      - run: docker build -t pyiron/mpie_cmti:latest mpie_cmti/
+      - run: docker tag pyiron/mpie_cmti:latest pyiron/mpie_cmti:"$(date +%F)"
       - run: docker images
       - run: docker push pyiron/base:latest
       - run: docker push pyiron/base:"$(date +%F)"
@@ -45,13 +47,16 @@ jobs:
       - run: docker push pyiron/experimental:"$(date +%F)"
       - run: docker push pyiron/continuum:latest
       - run: docker push pyiron/continuum:"$(date +%F)"
+      - run: docker push pyiron/mpie_cmti:latest
+      - run: docker push pyiron/mpie_cmti:"$(date +%F)"
       - run: mkdir -p environment; chmod 777 environment
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/base /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_base_$(date +%F).yml;' 
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/md /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_md_$(date +%F).yml;' 
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/continuum /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_continuum_$(date +%F).yml;' 
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/pyiron /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_pyiron_$(date +%F).yml;' 
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/potentialworkshop /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_potentialworkshop_$(date +%F).yml;' 
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/experimental /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_experimental_$(date +%F).yml;'
+      - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/mpie_cmti /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_mpie_cmti_$(date +%F).yml;'
       - run: ls -al environment
       - name: Release
         uses: softprops/action-gh-release@v1

diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
@@ -21,6 +21,8 @@ jobs:
       - run: docker tag pyiron/potentialworkshop:latest pyiron/potentialworkshop:"$(date +%F)"
       - run: docker build -t pyiron/experimental:latest experimental/
       - run: docker tag pyiron/experimental:latest pyiron/experimental:"$(date +%F)"
+      - run: docker build -t pyiron/mpie_cmti:latest mpie_cmti/
+      - run: docker tag pyiron/mpie_cmti:latest pyiron/mpie_cmti:"$(date +%F)"
       - run: docker images
       - run: docker run --rm pyiron/continuum /bin/bash -c 'source /opt/conda/bin/activate; i=0; for f in $(ls "${HOME}"/notebooks_*/*.ipynb); do jupyter nbconvert --ExecutePreprocessor.timeout=9999999 --to notebook --execute $f || i=$((i+1)); done; if [ $i -gt 0 ]; then exit 1; fi;'
       - run: docker run --rm pyiron/base /bin/bash -c 'source /opt/conda/bin/activate; i=0; for f in $(ls "${HOME}"/notebooks_*/*.ipynb); do jupyter nbconvert --ExecutePreprocessor.timeout=9999999 --to notebook --execute $f || i=$((i+1)); done; if [ $i -gt 0 ]; then exit 1; fi;'  
@@ -33,5 +35,6 @@ jobs:
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/pyiron /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_pyiron_$(date +%F).yml;' 
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/potentialworkshop /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_potentialworkshop_$(date +%F).yml;' 
       - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/experimental /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_experimental_$(date +%F).yml;'
+      - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/mpie_cmti /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/mpie_cmti_$(date +%F).yml;'
       - run: ls -al environment
 
diff --git a/mpie_cmti/Dockerfile b/mpie_cmti/Dockerfile
@@ -0,0 +1,16 @@
+ARG ROOT_CONTAINER=pyiron/pyiron:latest
+ARG BASE_CONTAINER=$ROOT_CONTAINER
+FROM $BASE_CONTAINER
+
+MAINTAINER Jan Janssen <janssen@mpie.de>
+
+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
+
+WORKDIR $HOME
diff --git a/mpie_cmti/environment.yml b/mpie_cmti/environment.yml
@@ -0,0 +1,21 @@
+channels:
+- conda-forge
+dependencies:
+- atomicrex =1.0.3
+- calphy =1.2.12
+- fitsnap3 =3.1.0.1
+- nbgitpuller =1.2.0
+- pyiron_contrib =0.1.13
+- pyiron_workflow =0.2.1
+- pyiron_gui =0.0.11
+- pyxtal =0.6.1
+- matgl =0.9.2
+- mlip =2.0 
+- sqsgenerator =0.3
+- pyiron_gpl =0.0.4
+- python-ace =0.2.8
+- pytorch =2.0.0
+- pyxtal =0.6.1
+- runner =1.2
+- structdbrest =0.0.1
+- tensorflow =2.15.0