Updates conda environments for CI

[AlexHeide]

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

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

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

Additional details and impacted files

@@            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]

@AlexHeide , Are you ready to merge?

[AlexHeide]

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

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

[loriab]

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]

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

[AlexHeide]

@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]

[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.