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Update AMBERTOOLS version to 26 #37

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Update AMBERTOOLS version to 26 #37

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e0f97c2
Update AMBERTOOLS version to 26
jimboid May 1, 2026
2d8926e
Add additional dependencies to Dockerfile
jimboid May 1, 2026
8e97a76
Update package installation in Dockerfile
jimboid May 1, 2026
1f5603c
Add sympy and networkx to workshop dependencies
jimboid May 1, 2026
926c78f
Update Dockerfile
jimboid May 1, 2026
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6 changes: 3 additions & 3 deletions docker/Dockerfile
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Original file line number Diff line number Diff line change
Expand Up @@ -6,14 +6,14 @@ LABEL maintainer="James Gebbie-Rayet <james.gebbie@stfc.ac.uk>"

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 && \
Expand All @@ -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.
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