Lori A. Burns
Lori A. Burns
gauxc and pedantic not mixing well https://dev.azure.com/psi4/psi4/_build/results?buildId=6678&view=logs&j=4c147f20-389a-5ff0-548c-d232a5c31715&t=a95a7b08-ff54-5d77-bad2-713f3463d1f8&l=1788
Thanks for the ping. The install page cmdline is actually correct. Since late December Psi4 has been able to use upstream `-c conda-forge` libint, and there's no longer any need...
All the new packages are available. No further problems are anticipated, so lmk if there's further trouble. I'll leave this open for a few days for information.
At present, since the separate py pkg was cooked up hastily, the gg.so lib is copied into the python pkg. That is, `pygau2grid` does not depend on `gau2grid`.
Sorry for the delay -- I think I'd better talk this over with @davpoolechem . It sounds like this might be all in hand.
docs build failure is coming from `/home/runner/work/psi4/psi4/code/objdir/doc/sphinxman/source/dlpnoccsd_t.rst:61: WARNING: undefined label: 'sec:dlpno-mp2'`, so probably need to check the syntax.
Thanks for analyzing, @AlexHeide. I don't recall any special reasoning to match QCEngine. One is perhaps more likely to hit the maxiter limit with geomeTRIC than with optking from what...
Do the sapt_ecp and dfmp2_ecp test reference values need updating?
Thanks for the new ref values. To add the test you propose, I think I'd make a file `tests/pytests/test_ecp.py` with contents something like: ``` import numpy as np import pytest...
You're requesting symmetry c2v, but your docc and socc have 8 elements for D2h, not 4 for c2v.