MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

163 stars 78 forks source link

Closed loriab closed 2 years ago

loriab commented 2 years ago

Description

[x] As it says on the tin. These aren't tested here (psi4 is the only harness set up for density-fitting), but I have used them in psi4 stdsuite machinery, so format, etc. good.
[x] Fix CI that had deteriorated after 2 months and a psi release. Had to pin to older d4 temporarily.

codecov[bot] commented 2 years ago

Merging #361 (16e9dde) into master (c171e80) will increase coverage by 0.01%. The diff coverage is 100.00%.