micromamba create -n qcxms2
micromamba activate qcxms2
wget https://github.com/grimme-lab/xtb/releases/download/bleed/xtb-bleed.tar.xz
tar xvf xtb-bleed.tar.xz
cp -r xtb-bleed/* ${MAMBA_ROOT_PREFIX}/envs/qcxms2/


micromamba install "python<3.13" --yes
pip install molbar rdkit matchms snakemake-executor-plugin-slurm snakemake
pip install git+https://github.com/virtualzx-nad/geodesic-interpolate

wget https://github.com/crest-lab/crest/releases/download/latest/crest-gnu-12-ubuntu-latest.tar.xz
tar xvf crest-gnu-12-ubuntu-latest.tar.xz
cp crest/crest ${MAMBA_ROOT_PREFIX}/envs/qcxms2/bin/

wget https://github.com/grimme-lab/QCxMS2/releases/download/v1.2.0/QCxMS2_v_1.2.0.tar.xz
tar xvf QCxMS2_v_1.2.0.tar.xz
cp qcxms2_v_1.2.0/qcxms2 ${MAMBA_ROOT_PREFIX}/envs/qcxms2/bin/

# TODO: add orca installation script to zenodo ?
chmod a+x orca_6_1_1_linux_x86-64_shared_openmpi418.run
./orca_6_1_1_linux_x86-64_shared_openmpi418.run