Shiv Upadhyay

icon indicating a website link shivupa.github.io icon indicating an email [email protected]

icon location Seattle, WA icon location Current: Postdoctoral Scholar | University of Washington | Xiaosong Li Lab Former: Graduate Student | University of Pittsburgh | Kenneth D. Jordan Lab

Results 55 comments of Shiv Upadhyay

Allow writing of natural orbitals to the molden file instead of MOs

No I think it's fine to have this go to v1.6.5

Allow writing of natural orbitals to the molden file instead of MOs

It seems like that isn't an option https://www.cmbi.ru.nl/molden/molden_format.html Also it seems like other code write non-MOs to the MO tag https://github.com/psi4/psi4/issues/504 and associated issues.

Problems with documentation

Docs build failed on #1157

Should we have some sort of code style?

What Minsik said was indeed true. I have some new thoughts about this. I agree with making it easier to contribute. Personally I think precommit hooks are a little tedious...

Bump codecov/codecov-action from 3 to 4

Great... Maybe we push this through but change so tests wont cancel if the workflow pushing codcov fails?

adding metadata dictionary to cjsonwriter

Hi No pressure just bumping this. Have you already addressed Eric's review locally?

MOLDEN: output frequency information

> Unrelated, but aren't the units of according to Psi4 wrong (https://github.com/psi4/psi4/blob/8c6e5bfa5c501567d7ec1ee3d4c20b26f814e90c/psi4/driver/qcdb/vib.py#L586 and in many other comments/docstrings)? It does seem that way.

carryforward flag switch

What is the status on this?

Developer guidelines

sorry autoclosed by PR merge

Allow writing of natural orbitals to the molden file instead of MOs

I put it in the order it is written to the file