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Use Psi4 1.9 in documentation #312

Merged
merged 1 commit into from
Feb 5, 2024
Merged

Use Psi4 1.9 in documentation #312

merged 1 commit into from
Feb 5, 2024

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mattwthompson
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Description

This PR drops the conda-forge/label/libint_dev label which is no longer needed.

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  • Ready to go

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codecov bot commented Dec 15, 2023

Codecov Report

Merging #312 (d4da78f) into main (2ad28d9) will not change coverage.
Report is 1 commits behind head on main.
The diff coverage is n/a.

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@mattwthompson mattwthompson marked this pull request as ready for review December 20, 2023 20:25
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$ git checkout psi4-1.9 && grep -r libint . | wc -l             14:27:17  ☁  5bb7767 ☂ ✭
Previous HEAD position was 5bb7767 Bump actions/upload-artifact from 3 to 4 (#311)
Switched to branch 'psi4-1.9'
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@j-wags
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j-wags commented Jan 4, 2024

@Yoshanuikabundi reminds me that, just before the holidays, we were having package compatibility trouble between conda-forge's psi4 (using conda-forge libint) and NAGL (which uses conda-forge's pytorch). He'll try it again and will report back if the incompatibility is still an issue, and whether there's a issue we can follow for it's resolution.

Either way, that shouldn't block merging this, so @Yoshanuikabundi should go ahead and review. It'll be very rare for users to need an env with both NAGL and psi4 (mostly that will be our science team, and we can help them with that). And hopefully when NAGL does have a full rollout as an AM1BCC provider in a few months the package incompatibility will have shaken out.

@mattwthompson mattwthompson mentioned this pull request Jan 18, 2024
@j-wags j-wags requested review from j-wags and removed request for Yoshanuikabundi January 24, 2024 21:02
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Tested locally and this worked great. And docs.openforcefield.org directs people to the latest bespokefit docs so this should go live without needing a release!

@j-wags j-wags merged commit 3f5e73e into main Feb 5, 2024
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@mattwthompson mattwthompson deleted the psi4-1.9 branch September 9, 2024 20:27
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2 participants