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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

extra inputs and output for psi4 #436

Open loriab opened 8 months ago

loriab commented 8 months ago

Description

See #434 for discussion

Changelog description

Status

codecov[bot] commented 8 months ago

Codecov Report

Merging #436 (9e7178b) into master (7cad296) will increase coverage by 0.00%. The diff coverage is 87.50%.

Additional details and impacted files