Psi4 random fail restarts

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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Psi4 random fail restarts #409

Closed jthorton closed 11 months ago

jthorton commented 11 months ago

Description

This PR fixes #407 by adding a valid error message which raises a RandomError needed to restart the calculations.

Changelog description

Psi4 tasks are now correctly restarted when there is no valid error message.

Status

[ ] Code base linted
[x] Ready to go

codecov[bot] commented 11 months ago

Codecov Report

Merging #409 (e6dc761) into master (1822ea4) will increase coverage by 22.67%. Report is 1 commits behind head on master. The diff coverage is 100.00%.

Additional details and impacted files

jthorton commented 11 months ago

Ah just noticed there is a programs/tests folder should I move the new psi4 test to programs/tests/test_programspy ?

loriab commented 11 months ago

Ah just noticed there is a programs/tests folder should I move the new psi4 test to programs/tests/test_programspy ?

No need, there's no particular distinction in what goes where for tests.

(I'll patch up the branch after 414 gets merged. That'll solve the black/lint fail, too.)