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make_env.sh
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make_env.sh
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#!/bin/bash
conda create --name tartarus python=3.8 -y
conda activate tartarus
# should be installed already
conda install -c pytorch pytorch -y # install using conda to avoid conflict with libxtb
conda install -c conda-forge rdkit openbabel -y
conda install -c conda-forge xtb-python -y
conda install -c conda-forge crest -y
export XTBHOME=$CONDA_PREFIX
source $CONDA_PREFIX/share/xtb/config_env.bash
pip install --upgrade pip
pip install numpy
pip install pyscf morfeus-ml
# additional packages for polanyi
pip install h5py scikit-learn geometric pyberny loguru wurlitzer sqlalchemy
pip install -i https://test.pypi.org/simple/ geodesic-interpolate
pip install git+https://github.com/kjelljorner/polanyi