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update PCMSolver interface to v1.2.3 #2903

Merged
merged 3 commits into from
May 8, 2023
Merged

update PCMSolver interface to v1.2.3 #2903

merged 3 commits into from
May 8, 2023

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loriab
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@loriab loriab commented Mar 17, 2023 •
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Description

For reasons described at PCMSolver/pcmsolver#201, Psi4 has been fixed at PCMSolver v1.2.1 . This updates to v1.2.x with very small (e.g., 1e-8) tweaks to ref values. I do finally understand why v1.3.x was failing, but those are much larger changes to ref values (e.g., 1e-2; probably washes out in relative energies), so I'd like @robertodr to weigh in.

UPDATE: The plan is to go with v1.2 for now and wait on v1.3. The conda package is RTG at 1.2 but isn't merged yet. A later rebuild of the 1.8 conda package could include pcmsolver support.

User API & Changelog headlines

  • Update PCMSolver to v1.2.3 or v1.3.x

Dev notes & details

  • add pcmsolver citation printing to psi4 output file
  • build c-f package Add PCMSolver conda-forge/staged-recipes#22286
  • update ecosys GHA to test pcmsolver
  • this runs fine locally, and I'm confident in it, so marking ready for review. it'll take a while for CI to catch up to that optimism.

Checklist

Status

  • Ready for review
  • Ready for merge

@loriab loriab added the external-interface For issues about interfaces with external programs: ADCC, CheMPS2, GDMA, MRCC... label Mar 17, 2023
@loriab loriab added this to the Psi4 1.8 milestone Mar 17, 2023
@loriab loriab changed the base branch from master-cf to master May 8, 2023 02:38
JonathonMisiewicz
JonathonMisiewicz approved these changes May 8, 2023
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Rubber stamp.

@JonathonMisiewicz JonathonMisiewicz added this pull request to the merge queue May 8, 2023
Merged via the queue into psi4:master with commit e8c5544 May 8, 2023
@markperri
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The latest version of psi4 is giving errors when using pcmsolver: PCMSolver/pcmsolver#206

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@JonathonMisiewicz JonathonMisiewicz JonathonMisiewicz approved these changes

@maxscheurer maxscheurer maxscheurer approved these changes

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external-interface For issues about interfaces with external programs: ADCC, CheMPS2, GDMA, MRCC...
Projects
psi4 to conda-forge
Status: Done
Milestone
Psi4 1.8
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4 participants
@loriab @markperri @maxscheurer @JonathonMisiewicz