72 lines
1.5 KiB
Bash
Executable File
72 lines
1.5 KiB
Bash
Executable File
#!/bin/bash
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CONDA_VERSION=2024.10
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PYTHON_VERSION=3.12
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if [ -z "$1" ]; then
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echo "No argument supplied, version to create expected"
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exit 1
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fi
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if [ ! -w "/nfsopt/mdevaluate"]; then
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echo "Please remount /nfsopt writable"
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exit 2
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fi
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MD_VERSION=$1
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# purge evtl. loaded modules
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module purge
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echo "Create mdevaluate Python environemnt using conda"
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echo "Using conda version: $CONDA_VERSION"
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echo "Using Python version: $PYTHON_VERSION"
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module load anaconda3/$CONDA_VERSION
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conda create -y --prefix /nfsopt/mdevaluate/mdevaluate-${MD_VERSION} \
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python=$PYTHON_VERSION
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module purge
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echo "Create modulefile for mdevaluate/$MD_VERSION"
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cat > /nfsopt/modulefiles/mdevaluate/$MD_VERSION <<EOF
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#%Module1.0#####################################################################
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##
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## dot modulefile
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##
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## modulefiles/dot. Generated from dot.in by configure.
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##
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module-whatis "Enables the mdevaluate Python environment."
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set version ${MD_VERSION}
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set module_path /nfsopt/mdevaluate/mdevaluate-\$version/bin
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prepend-path PATH \$module_path
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EOF
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echo "Loading mdevaluate environment and install packages"
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module load mdevaluate/${MD_VERSION}
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pip install jupyter \
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spyder \
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mdanalysis \
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pathos \
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pandas \
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dask \
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sqlalchemy \
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psycopg2-binary \
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trimesh \
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pyvista \
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seaborn \
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black \
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black[jupyter] \
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tables \
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pyedr \
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pytest
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pip install git+https://gitea.pkm.physik.tu-darmstadt.de/IPKM/mdevaluate.git
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pip install git+https://gitea.pkm.physik.tu-darmstadt.de/IPKM/python-store.git
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pip install git+https://gitea.pkm.physik.tu-darmstadt.de/IPKM/python-tudplot.git
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