Add Gaussian harness - Githubissues

MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

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

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

162 stars 78 forks source link

Add Gaussian harness #442

Open QuChem opened 5 months ago

QuChem commented 5 months ago

Description

This is the implementation of Gaussian software into QCEngine

codecov[bot] commented 5 months ago

Codecov Report

Attention: Patch coverage is 0% with 191 lines in your changes missing coverage. Please review.

Project coverage is 78.18%. Comparing base (1b27a14) to head (aad52cf). Report is 7 commits behind head on master.

:exclamation: Current head aad52cf differs from pull request most recent head a2ff5c8

Please upload reports for the commit a2ff5c8 to get more accurate results.

Additional details and impacted files

bennybp commented 5 months ago

I think programs.py should be base.py inside the programs folder. You should modify that file with your changes