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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
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Updates conda environments for CI #89

Closed AlexHeide closed 4 months ago

AlexHeide commented 4 months ago

Remove references to old psi4 conda channel Update dftd3 packages used for testing

codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 83.71%. Comparing base (fb3d2c6) to head (63e7477). Report is 1 commits behind head on master.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #89 +/- ## ========================================== + Coverage 83.48% 83.71% +0.23% ========================================== Files 35 35 Lines 6831 6842 +11 ========================================== + Hits 5703 5728 +25 + Misses 1128 1114 -14 ```

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psi-rking commented 4 months ago

@AlexHeide , Are you ready to merge?

AlexHeide commented 4 months ago

Upgrading to codecov v4 and adopting the auth tokens seems to have worked. Issue seems related to: https://github.com/codecov/engineering-team/issues/1574

Shall we can close this PR in favor of Lori's and add the codecov updates there?

loriab commented 4 months ago

Shall we can close this PR in favor of Lori's and add the codecov updates there?

I can confirm that dftd3-python pkg brings simple-dftd3 as a dep. I noticed locally that you might be looking for which dftd3 somewhere, and that should probably get updated to which s-dftd3 or both.

loriab commented 4 months ago

I'm also glad to rebase mine after this is merged.

AlexHeide commented 4 months ago

@loriab Do you remember the context where you ran into optking trying to check for dftd3 or execute dftd3? I can't find any references in optking at least to dftd3 outside of the conda-envs.

loriab commented 4 months ago 
[gw3] [ 95%] FAILED optking/tests/test_dimers_mt_tyr_Rscan.py::test_dimers_mt_tyr_Rscan 
[gw3] [ 95%] FAILED optking/tests/test_dimers_mt_tyr_frozen_orientation.py::test_dimers_mt_tyr_frozen_orientation

I'm in a weird dev setup (wip qcng, optking, psi4), so if you don't see an error, it's probably fine in optking, and just a loose connection on my end.