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Nexus: Add dependency versions file + update docs #5256

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merged 3 commits into from
Dec 19, 2024

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aannabe
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@aannabe aannabe commented Dec 16, 2024

Proposed changes

This PR should close #5253. A requirements.txt file was added in qmcpack/nexus/. I did not add requirements_minimal.txt as only numpy is needed for core functionality and adding a file for just a single package seems redundant to me.

Appropriate description has been added to the Nexus documentation. Other smaller issues were also fixed in the docs: python3 support, and --user instead of -user.

What type(s) of changes does this code introduce?

  • Documentation or build script changes

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Local Linux Machine

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • Yes. Documentation has been added (if appropriate)

@prckent
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prckent commented Dec 16, 2024

Please add requirements_minimal. The intent is to advertise to people that the full set of requirements is not needed. e.g. if spglib breaks, or so that someone using a different package manager can see that everything is not absolutely required. If requirements_minimal is not present people will think that all the packages are required, which is not the case.

@aannabe
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aannabe commented Dec 16, 2024

requirements_minimal.txt with the same header but only with numpy is now added.

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Thanks Gani!

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prckent commented Dec 19, 2024

Test this please

@ye-luo ye-luo enabled auto-merge December 19, 2024 19:10
@ye-luo ye-luo merged commit 7248e26 into QMCPACK:develop Dec 19, 2024
38 of 39 checks passed
@aannabe aannabe deleted the nxs_reqs branch December 23, 2024 15:59
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Tested Nexus dependency versions needed
3 participants