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Install cp2k from conda #170

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merged 9 commits into from
Mar 27, 2024
Merged

Install cp2k from conda #170

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61f164b
Update docker setup:
yakutovicha Nov 21, 2022
d45c079
Merge branch 'main' into update/docker-container
yakutovicha Mar 13, 2024
0bf9885
Update cp2k_code fixture.
yakutovicha Mar 13, 2024
9913e21
Merge branch 'main' into update/docker-container
yakutovicha Mar 13, 2024
f2bcdcb
Merge branch 'main' into update/docker-container
yakutovicha Mar 19, 2024
bb5be41
Update code setup.
yakutovicha Mar 19, 2024
e658aff
Add prepend text to the cp2k_code fixture.
yakutovicha Mar 19, 2024
a374b4c
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Mar 19, 2024
5aaa580
Conda -> mamba
yakutovicha Mar 19, 2024
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6 changes: 4 additions & 2 deletions .docker/cp2k-code.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,8 @@ label: cp2k
computer: localhost
description:
default_calc_job_plugin: cp2k
filepath_executable: /usr/bin/cp2k
filepath_executable: /opt/conda/envs/cp2k/bin/cp2k.psmp
append_text:
prepend_text:
prepend_text: |
eval "$(command conda shell.bash hook 2> /dev/null)"
conda activate cp2k
12 changes: 5 additions & 7 deletions Dockerfile
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Expand Up @@ -8,21 +8,19 @@

FROM aiidateam/aiida-core-with-services:2.5.0


# To prevent the container to exit prematurely.
ENV KILL_ALL_RPOCESSES_TIMEOUT=50


USER root
# Install statically linked CP2K which is a considerably newer release than Debian builtin.
# The statically linked CP2K is a non-MPI binary, but we're running all tests with 1 MPI proc.
RUN set -ex ; \
apt-get update ; \
apt-get install -y --no-install-recommends openmpi-bin locate; \
wget --no-verbose -O /usr/bin/cp2k https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2-Linux-x86_64.ssmp ; \
echo "1e6fccf901873ebe9c827f45fb29331f599772f6e6281e988d8956c7a3aa143c /usr/bin/cp2k" | sha256sum -c ; \
chmod +x /usr/bin/cp2k
apt-get install -y --no-install-recommends libsymspg1

USER aiida

RUN mamba create --yes -c conda-forge -n cp2k cp2k=9.1 && mamba clean --all -f -y
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Why don't you install the latest version of CP2K?

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The next step would be to test against multiple versions of cp2k, to make sure the plugin is compatible with all of them.

I am sure the new ones will have issues, so to not blow up the PR I decided to make the change as small as possible.

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By the way, would it be possible to also put ARM builds there?

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@oschuett oschuett Mar 24, 2024 •
edited
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By the way, would it be possible to also put ARM builds there?

CP2K supports ARM with Linux and macOS. This is also tested on the Dashboard. However, those tests sill use the old Makefile build system. So, adding ARM to the Conda package should be doable, but might require ironing out some CMake issues.

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CP2K supports ARM with Linux and macOS. This is also tested on the Dashboard. However, those tests sill use the old Makefile build system. So, adding ARM to the Conda package should be doable, but might require ironing out some CMake issues.

It is not urgent, but if it could be done at some point - this would be great.


# Install aiida-cp2k plugin.
COPY --chown="${SYSTEM_UID}:${SYSTEM_GID}" . /home/aiida/aiida-cp2k
RUN pip install ./aiida-cp2k[dev,docs]
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6 changes: 5 additions & 1 deletion conftest.py
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Expand Up @@ -6,7 +6,11 @@

@pytest.fixture(scope="function")
def cp2k_code(aiida_local_code_factory):
return aiida_local_code_factory("cp2k", "cp2k")
return aiida_local_code_factory(
entry_point="cp2k",
executable="/opt/conda/envs/cp2k/bin/cp2k.psmp",
prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n',
)


@pytest.fixture(scope="function", autouse=True)
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