ARG TAG_VERSION
ARG BASE
FROM ${BASE}:${TAG_VERSION}

# Install PyAutoFEP
WORKDIR /root
RUN <<EOT
#!/bin/bash
git clone https://github.com/luancarvalhomartins/PyAutoFEP.git
micromamba create -n PyAutoFEP -c conda-forge -y rdkit openbabel matplotlib networkx pip
micromamba run -n PyAutoFEP python -m pip install pymbar alchemlyb==0.6.0 matplotlib biopython mdanalysis
EOT

# Install AmberTools and Amber
COPY file/Amber24.tar.bz2 file/AmberTools24.tar.bz2 /root
RUN <<EOT
#!/bin/bash
tar -xjvf Amber24.tar.bz2
tar -xjvf AmberTools24.tar.bz2
EOT

# install mmgbsa