MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

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

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

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return frame for cfour, gms, nwc. harvest and test grad and hess. #315

Closed loriab closed 2 years ago

loriab commented 3 years ago

Description

[x] cfour, gms, nwc now returns AtomicInput or program native orientation depending on fix_com & fix_orientation= T or F. Psi4 already did this. Previously these three always returned AtomicInput orientation. Note that when returning program native orientation, the molecule is overwritten, so AtomicResult is not a superset of AtomicInput. Add test that randomly shuffles molecule.
[x] Gamess read dat file
[x] harvest gradients and hessians from all four programs. add HF Hessian test
[x] refactor standard suite test code to accommodate relaxed array tolerances

Changelog description

Status

[x] Code base linted
[ ] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #315 (e4d6c58) into master (b211867) will decrease coverage by 0.46%. The diff coverage is 68.07%.

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 4bd031d2eb9d0bbebf79bdbe29b6b3ec27c43acd into 557945cb6e03c463ed50629e50b476503ec10fbf - view on LGTM.com

fixed alerts:

1 for Unused import

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging fb4fbd9f1225f726c5bebb0914942e3bfc952d2f into 557945cb6e03c463ed50629e50b476503ec10fbf - view on LGTM.com

fixed alerts:

1 for Unused import

lgtm-com[bot] commented 2 years ago

This pull request fixes 1 alert when merging 7fbf4e5050decb4df0282e6bcd3e6fdfd4b32269 into a0a7e756671e486821762e7bef65ad46f4365641 - view on LGTM.com

fixed alerts:

1 for Unused import

lgtm-com[bot] commented 2 years ago

This pull request fixes 1 alert when merging dc110a05446af436a113db0ae146dda1a5949de9 into a0a7e756671e486821762e7bef65ad46f4365641 - view on LGTM.com

fixed alerts:

1 for Unused import

lgtm-com[bot] commented 2 years ago

This pull request fixes 1 alert when merging f30bf10251f3df34a6c269f318329f53977b38af into a0a7e756671e486821762e7bef65ad46f4365641 - view on LGTM.com

fixed alerts:

1 for Unused import

lgtm-com[bot] commented 2 years ago

This pull request fixes 1 alert when merging e4d6c58e82df29c5905fd2aa606020e5de2477bf into b211867d16448e7e3acd1a0dfc7d90fa2ff0a906 - view on LGTM.com

fixed alerts:

1 for Unused import