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Install xtb and OpenMPI during app installation #221

Merged
merged 5 commits into from
Oct 9, 2023
Merged

Install xtb and OpenMPI during app installation #221

merged 5 commits into from
Oct 9, 2023

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danielhollas
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@danielhollas danielhollas commented Sep 26, 2023 •
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TODO:

  • Use mamba instead of conda for creating the environment
  • Measure how long does it take to install with mamba. If it takes too long, we might want to still keep it in Atmospec image, but install it only when OpenMPI is not available in the base conda environment (i.e. for users running the vanilla aiidalab-docker-stack image)

danielhollas added a commit to ispg-group/aiidalab-ispg-docker-stack that referenced this pull request Sep 26, 2023
@danielhollas
Do not install xtb and openmpi in the image
f13bbc2 
These are now installed during aiidalab-ispg install,
see ispg-group/aiidalab-ispg#221
@danielhollas danielhollas mentioned this pull request Sep 26, 2023
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@danielhollas danielhollas marked this pull request as ready for review October 5, 2023 23:54
@danielhollas danielhollas merged commit 54081f8 into main Oct 9, 2023
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@danielhollas danielhollas deleted the install-xtb-openmpi branch October 9, 2023 16:16
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