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Install a custom OpenMM #14

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Install a custom OpenMM #14

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e7cad71
Install a custom OpenMM
Apr 23, 2020
6d75d00
Fix the compilation flags
Apr 23, 2020
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3 changes: 1 addition & 2 deletions Makefile
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Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,6 @@ build:
cmake .. \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_INSTALL_PREFIX=$(CONDA_PREFIX) \
-DEXTRA_COMPILE_FLAGS="-D_GLIBCXX_USE_CXX11_ABI=0" \
-DOPENMM_DIR=$(CONDA_PREFIX) \
&&\
make -j
Expand All @@ -29,7 +28,7 @@ install: check
make -C $(BUILD_DIR) install

python: install
make -C $(BUILD_DIR) PythonInstall CFLAGS="-D_GLIBCXX_USE_CXX11_ABI=0"
make -C $(BUILD_DIR) PythonInstall

clean:
$(RM) -r $(BUILD_DIR)
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25 changes: 22 additions & 3 deletions docker/Dockerfile
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Expand Up @@ -64,10 +64,10 @@ RUN echo $UID $GID &&\
USER $UID:$GID

# Create conda enviroment
ENV OPENMM_VERSION 7.3.1
ENV OPENMM_VERSION 7.4.1.2020.01.06
ENV PYTHON_VERSION 3.7
ENV CONDA_NAME devel
ENV CONDA_CHANNEL_LIST "--channel omnia/label/${PLUGIN_CUDA_LABEL}"
ENV CONDA_CHANNEL_LIST "--channel conda-forge"
RUN conda create $CONDA_CHANNEL_LIST \
--name $CONDA_NAME \
--yes \
Expand All @@ -79,12 +79,31 @@ RUN conda create $CONDA_CHANNEL_LIST \
git \
make \
nomkl \
openmm==$OPENMM_VERSION \
python==$PYTHON_VERSION \
swig &&\
conda clean --all --yes
RUN echo "conda activate $CONDA_NAME" >> ~/.bashrc

# Build a custom OpenMM
# Note: cannot use the OpennMM packages form Omnia channel because they are
# built with the old C++ ABI.
# Note: conda-build needs a writable cache directory
RUN echo -e "pkgs_dirs:\n - ~/.conda/pkgs" > ~/.condarc
COPY --chown=$UID:$GID openmm /tmp/openmm
RUN . /etc/profile.d/conda.sh &&\
conda activate $CONDA_NAME &&\
conda build $CONDA_CHANNEL_LIST \
--python $PYTHON_VERSION \
/tmp/openmm &&\
conda build purge &&\
rm -r /tmp/openmm
ENV CONDA_CHANNEL_LIST "--channel file://home/user/.conda/envs/$CONDA_NAME/conda-bld \
$CONDA_CHANNEL_LIST"
RUN conda install $CONDA_CHANNEL_LIST \
--name $CONDA_NAME \
--yes \
openmm==$OPENMM_VERSION

# Set up environment
RUN cd && ln -s .conda/envs/devel/conda-bld/linux-64 packages
WORKDIR /home/user/openmm-tensorrt.git
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