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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
163 stars 79 forks source link

Error correction for NWChem computations that fail to converge #307

Closed WardLT closed 3 years ago

WardLT commented 3 years ago

Description

Adds a simple error corrector for NWChem: Increase the number of iterations if it fails to converge

Changelog description

Automatically increase the number of iterations when NWChem fails to converge

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #307 (90904ab) into master (cf5fdc5) will increase coverage by 0.07%. The diff coverage is 82.53%.