MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

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

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

163 stars 79 forks source link

print location in qcengine info #309

Closed loriab closed 3 years ago

loriab commented 3 years ago

Description

Changelog description

[x] print program location in qcengine info
[x] return version for geometric, openmm, rdkit
[x] fix a few little typos and bug
[x] check CI after psi4 release

Status

[x] Code base linted
[x] Ready to go

lgtm-com[bot] commented 3 years ago

This pull request introduces 7 alerts when merging 46ab36d7800428b2ee775bc6a58894d644f1a7c8 into 843c0b7a9486dc5437a65fb7b65cd0f06adef968 - view on LGTM.com

new alerts:

7 for Unused import

codecov[bot] commented 3 years ago

Codecov Report

Merging #309 (c37843e) into master (843c0b7) will decrease coverage by 0.29%. The diff coverage is 95.12%.

lgtm-com[bot] commented 3 years ago

This pull request introduces 7 alerts when merging 6d9b09bb54232e19ff9c39e34ae023c365748137 into 843c0b7a9486dc5437a65fb7b65cd0f06adef968 - view on LGTM.com

new alerts:

7 for Unused import

lgtm-com[bot] commented 3 years ago

This pull request introduces 7 alerts when merging 6aa547a60b7230430a2ad4043a69a9ce6f7f9599 into 843c0b7a9486dc5437a65fb7b65cd0f06adef968 - view on LGTM.com

new alerts:

7 for Unused import

lgtm-com[bot] commented 3 years ago

This pull request introduces 7 alerts when merging c37843e5b48d4559d0c59aa3130cba3b06d0e6f6 into 843c0b7a9486dc5437a65fb7b65cd0f06adef968 - view on LGTM.com

new alerts:

7 for Unused import