update PCMSolver interface to v1.2.3 #2903
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maxscheurer
approved these changes
Apr 26, 2023
maxscheurer
approved these changes
May 8, 2023
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The latest version of psi4 is giving errors when using pcmsolver: PCMSolver/pcmsolver#206 |
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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
or v1.3.xDev notes & details
Checklist
Tests added for any new featuresStatus