fist add

Dockerfile.4.pyautofep

@@ -1,15 +1,14 @@
-# syntax=docker/dockerfile:1.3-labs
-# NOTE: Building this image requires Docker version >= 23.0.
-
-# Stage 1: Build environment
 ARG TAG_VERSION
 ARG BASE
-FROM ${BASE}:${TAG_VERSION} AS build-env
+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