#!/bin/bash

CONDA_VERSION=2024.10
PYTHON_VERSION=3.12

if [ -z "$1" ]; then
    echo "No argument supplied, version to create expected"
    exit 1
fi


if [ ! -w "/nfsopt/mdevaluate"]; then
	echo "Please remount /nfsopt writable"
	exit 2
fi

MD_VERSION=$1

# purge evtl. loaded modules
module purge


echo "Create mdevaluate Python environemnt using conda"
echo "Using conda version: $CONDA_VERSION"
echo "Using Python version: $PYTHON_VERSION"

module load anaconda3/$CONDA_VERSION
conda create -y --prefix /nfsopt/mdevaluate/mdevaluate-${MD_VERSION} \
             python=$PYTHON_VERSION
module purge

echo "Create modulefile for mdevaluate/$MD_VERSION"
cat > /nfsopt/modulefiles/mdevaluate/$MD_VERSION <<EOF
#%Module1.0#####################################################################
##
## dot modulefile
##
## modulefiles/dot.  Generated from dot.in by configure.
##

module-whatis	"Enables the mdevaluate Python environment."

set version	${MD_VERSION}
set module_path /nfsopt/mdevaluate/mdevaluate-\$version/bin

prepend-path PATH \$module_path

EOF

echo "Loading mdevaluate environment and install packages"
module load mdevaluate/${MD_VERSION}
pip install jupyter \
spyder \
mdanalysis \
pathos \
pandas \
dask \
sqlalchemy \
psycopg2-binary \
trimesh \
pyvista \
seaborn \
black \
black[jupyter] \
tables \
pyedr \
pytest

pip install git+https://gitea.pkm.physik.tu-darmstadt.de/IPKM/mdevaluate.git
pip install git+https://gitea.pkm.physik.tu-darmstadt.de/IPKM/python-store.git
pip install git+https://gitea.pkm.physik.tu-darmstadt.de/IPKM/python-tudplot.git