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fedora: remove rdkit #199

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merged 4 commits into from
Sep 20, 2023
Merged

fedora: remove rdkit #199

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ee3d038
fedora: remove rdkit
junghans Sep 20, 2023
088c198
CI: update rawhide py version
junghans Sep 20, 2023
50cf6bf
fedora: do not build esp++ on rawhide(F40)
junghans Sep 20, 2023
eb5febc
fedora: fix a typo
junghans Sep 20, 2023
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2 changes: 1 addition & 1 deletion .github/workflows/continuous-integration-workflow.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@ jobs:
matrix:
config:
- {dockerfile: 'fedora', tag: 'gmxpkg'}
- {dockerfile: 'fedora', tag: 'rawhide', build_args: 'TAG=rawhide,PYTHON=python3.11', continue-on-error: 'true'}
- {dockerfile: 'fedora', tag: 'rawhide', build_args: 'TAG=rawhide,PYTHON=python3.12', continue-on-error: 'true'}
- {dockerfile: 'ubuntu', tag: 'latest'}
- {dockerfile: 'ubuntu', tag: 'rolling', build_args: 'TAG=rolling'}
- {dockerfile: 'ubuntu', tag: 'devel', build_args: 'TAG=devel', continue-on-error: 'true'}
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14 changes: 4 additions & 10 deletions fedora
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Expand Up @@ -15,14 +15,6 @@ RUN ( dnf -y update || dnf -y update ) && \
openmpi-devel boost-python3-devel python-devel boost-openmpi-devel hdf5-openmpi-devel python3-mpi4py-openmpi python-pip vim python-xmltodict python-ase && \
dnf clean all

RUN source /etc/os-release && if [ "${VERSION_ID}" -le 34 ]; then \
( dnf -y update || dnf -y update ) && \
dnf -y install python3-rdkit && \
dnf clean all; \
else \
pip install rdkit; \
fi

# set https://github.com/votca/buildenv/issues/22
RUN alternatives --set gnuplot /usr/bin/gnuplot-minimal

Expand Down Expand Up @@ -68,9 +60,11 @@ RUN if [ -n "${GMX_BRANCH}" ] && [ "${GMX_BRANCH}" != "none" ]; then \
sudo cmake --install gromacs/build; \
fi

RUN git clone https://github.com/espressopp/espressopp && \
RUN source /etc/os-release && if [ "${VERSION_ID}" -le 39 ]; then \
git clone https://github.com/espressopp/espressopp && \
cmake -S espressopp -B espressopp/build -DCMAKE_INSTALL_PREFIX=/usr && \
cmake --build espressopp/build && \
sudo cmake --install espressopp/build && \
sudo pip3 install pyh5md && \
${PYTHON} -c "import espressopp"
${PYTHON} -c "import espressopp"; \
fi