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aiida-core installed by pip and bump python version 3.10 #316

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aiida-core installed by pip and bump python version 3.10 #316

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1617ee5
aiida-core installed by pip
unkcpz Oct 12, 2022
d4838e0
drop arm64 support
unkcpz Oct 13, 2022
4da8f17
Merge branch 'main' into fix/py-ver-and-pip
danielhollas Nov 29, 2022
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2 changes: 1 addition & 1 deletion build.json
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
{
"variable": {
"PYTHON_VERSION": {
"default": "3.9.13"
"default": "3.10.6"
},
"AIIDA_VERSION": {
"default": "2.1.2"
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7 changes: 2 additions & 5 deletions stack/base/Dockerfile
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Expand Up @@ -18,14 +18,11 @@ ARG AIIDA_VERSION

# Install the shared requirements.
COPY requirements.txt .
RUN mamba install --yes \
aiida-core=${AIIDA_VERSION} \
--file requirements.txt \
&& mamba clean --all -f -y && \
RUN pip install --no-cache-dir aiida-core==${AIIDA_VERSION} \
-r requirements.txt && \
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This also means that things in requirement.txt will be installed by pip. Is that what you wanted?

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You are right. To be honest, I have no idea why this requirements.txt is needed, it has aiida-core and pip included, but aiida-core is already installed with specifying the version.

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@danielhollas danielhollas Oct 13, 2022 •
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It is used below as a constraint file for conda and pip. But it is indeed strange that aiida-core version is specified in two places. This has already been noted in #311. Perhaps requirements.txt needs to be generated dynamically in the Dockerfile?

cc @csadorf

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Indeed, the requirements.txt file serves a double function as constraints file. The aiida-core version is not pinned using this file, but only constraint, as you can see here:

aiidalab-docker-stack/stack/base/requirements.txt

Line 1 in a70d72b

aiida-core>=2.0.0,<3

It would need to be updated if and only if the major version is changed.

The only other requirement in that file is the pinned pip version.

fix-permissions "${CONDA_DIR}" && \
fix-permissions "/home/${NB_USER}"


# Pin shared requirements in the base environemnt.
RUN cat requirements.txt | xargs -I{} conda config --system --add pinned_packages {}

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2 changes: 1 addition & 1 deletion stack/full-stack/Dockerfile
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Expand Up @@ -10,7 +10,7 @@ COPY --from=base "${CONDA_DIR}/envs/aiida-core-services" "${CONDA_DIR}/envs/aiid
COPY --from=base /usr/local/bin/before-notebook.d /usr/local/bin/before-notebook.d

RUN fix-permissions "${CONDA_DIR}"
RUN fix-permissions "/home/${NB_USER}/.aiida"
RUN fix-permissions "/home/${NB_USER}"

USER ${NB_USER}

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4 changes: 1 addition & 3 deletions stack/lab/Dockerfile
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Expand Up @@ -22,9 +22,7 @@ RUN apt-get update --yes && \

# Install aiidalab package
ARG AIIDALAB_VERSION
RUN mamba install --yes \
aiidalab=${AIIDALAB_VERSION} \
&& mamba clean --all -f -y && \
RUN pip install --no-cache-dir aiidalab==${AIIDALAB_VERSION} && \
fix-permissions "${CONDA_DIR}" && \
fix-permissions "/home/${NB_USER}"

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