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Merge pull request #469 from pyiron/update_pyiron_nsiemer
update pyiron_base and pyiron_atomistics
2 parents 445a3b1 + 917ece5 commit ff7513b

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5 files changed

+15
-15
lines changed

5 files changed

+15
-15
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.github/workflows/testing.yml

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@@ -20,11 +20,11 @@ jobs:
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tail --lines=+5 base/environment.yml >> md/environment.yml
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docker build -t pyiron/md:latest md/
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docker tag pyiron/md:latest pyiron/md:"$(date +%F)"
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- name: Build pyiron/continuum
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timeout-minutes: 5
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run: |
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docker build -t pyiron/continuum:latest continuum/
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docker tag pyiron/continuum:latest pyiron/continuum:"$(date +%F)"
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#- name: Build pyiron/continuum
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# timeout-minutes: 5
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# run: |
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# docker build -t pyiron/continuum:latest continuum/
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# docker tag pyiron/continuum:latest pyiron/continuum:"$(date +%F)"
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- name: Build pyiron/pyiron
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timeout-minutes: 5
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run: |
@@ -51,9 +51,9 @@ jobs:
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docker tag pyiron/mpie_cmti:latest pyiron/mpie_cmti:"$(date +%F)"
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# Testing
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- run: docker images
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- name: Test pyiron/continuum
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timeout-minutes: 5
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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 --ExecutePreprocessor.kernel_name=python3 --to notebook --execute $f || i=$((i+1)); done; if [ $i -gt 0 ]; then exit 1; fi;'
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#- name: Test pyiron/continuum
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# timeout-minutes: 5
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# 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 --ExecutePreprocessor.kernel_name=python3 --to notebook --execute $f || i=$((i+1)); done; if [ $i -gt 0 ]; then exit 1; fi;'
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- name: Test pyiron/base
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timeout-minutes: 5
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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 --ExecutePreprocessor.kernel_name=python3 --to notebook --execute $f || i=$((i+1)); done; if [ $i -gt 0 ]; then exit 1; fi;'
@@ -67,7 +67,7 @@ jobs:
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- run: mkdir -p environment; chmod 777 environment
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- 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;'
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- 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;'
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- 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;'
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#- 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;'
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- 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;'
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- 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;'
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- 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;'

base/environment.yml

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@@ -2,6 +2,6 @@ channels:
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- conda-forge
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- nodefaults
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dependencies:
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- pyiron_base =0.10.10
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- pyiron_base =0.11.1
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- git =2.46.0
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- mkl =2023.2.0

md/environment.yml

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@@ -3,7 +3,7 @@ channels:
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- nodefaults
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dependencies:
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- pyiron =0.5.2
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- pyiron_atomistics =0.6.19
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- pyiron_atomistics =0.6.23
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- pyiron-data =0.0.30
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- nglview =3.1.4
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- lammps =2023.08.02=*openmpi*

mpie_cmti/environment.yml

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@@ -10,7 +10,7 @@ dependencies:
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- nbgitpuller =1.2.2
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- pyiron_contrib =0.1.18
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- pyiron_potentialfit =0.3.8
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- pyiron_workflow =0.11.2
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- pyiron_workflow =0.12.0
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- pyiron_gui =0.0.12
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- pyironflow =0.0.5
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- matgl =1.1.2

requirements.txt

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@@ -1,10 +1,10 @@
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pyiron==0.5.2
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pyiron_base==0.10.10
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pyiron-atomistics==0.6.19
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pyiron-base==0.11.1
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pyiron-atomistics==0.6.23
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pyiron-continuum==0.0.8
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pyiron-contrib==0.1.18
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pyiron_experimental==0.0.3
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pyiron_workflow==0.11.2
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pyiron_workflow==0.12.0
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pyiron-gpl==0.0.5
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pyiron_potentialfit==0.3.8
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pyironflow==0.0.5

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