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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
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Allow NWChem to restart single-point computations #333

Closed WardLT closed 2 years ago

WardLT commented 2 years ago

Description

Allows restarts to work for single-point NWChem computations, adds tests for that functionality.

As written, the NWCHarness does not write the geometry to the input file for restart calculations. This is great for Driver computations because it prevents the computation from restarting from the initial geometry. However, the geometry is required for single point calculations (esp Hessian, Gradient) because we use the geometry to determine how NWChem rotates the coordinate system so that we can adjust any direction-dependant quantities back to the initial coordinate system.

This change is simple: I add a flag that is set by the "driver" computation to tell the NWCHarness not to write the geometry for restarts. For clarity, the NWCOptimizerHarness calls the NWChemHardness to make input files

Changelog description

Allow NWChem to restart single-point calculations

Status

codecov[bot] commented 2 years ago

Codecov Report

Merging #333 (620a4ba) into master (113d1e8) will increase coverage by 0.02%. The diff coverage is 100.00%.

WardLT commented 2 years ago

Dang it, I botched the rebase and got a duplicate commit. Are you planning on squashing my commits anyway?

loriab commented 2 years ago

Yes, I was going to squash.

WardLT commented 2 years ago

:+1: Then I'm going to skip fixing my git commits, if that's OK