diff --git a/docker/Dockerfile b/docker/Dockerfile index 558ed43..4d3eacc 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -6,14 +6,14 @@ LABEL maintainer="James Gebbie-Rayet " ARG TARGETPLATFORM ARG AMBERTOOLS_DL=null -ARG AMBERTOOLS_VER=25 +ARG AMBERTOOLS_VER=26 # Switch to jovyan user. USER $NB_USER WORKDIR $HOME # Install workshop deps -RUN mamba install nglview pandas numpy matplotlib scipy -y +RUN mamba install nglview pandas numpy matplotlib scipy numba gemmi bioconda::bio rich freesasa scikit-learn sympy networkx -y WORKDIR /tmp RUN wget --no-verbose $AMBERTOOLS_DL/ambertools$AMBERTOOLS_VER.tar.bz2 && \ @@ -27,7 +27,7 @@ RUN mkdir /tmp/build WORKDIR /tmp/build RUN cmake /tmp/ambertools_src -DCMAKE_INSTALL_PREFIX=/opt/conda -DPYTHON_EXECUTABLE=/opt/conda/bin/python -DUSE_CONDA_LIBS=TRUE -DBUILD_PYTHON=TRUE -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=TRUE -DDOWNLOAD_MINICONDA=FALSE -DCOMPILER=MANUAL -DBUILD_GUI=FALSE -DCOMPILER=GNU -DOPENMP=TRUE -DCUDA=FALSE -DMPI=FALSE -DUSE_FFT=True -DBUILD_DEPRECATED=False -DBUILD_INDEV=False -DBUILD_PERL=True -DOPTIMIZE=True -RUN make -j8 +RUN make RUN make install # Cleanup.