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FIX: berny should respect the task_config #403

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merged 3 commits into from
Aug 5, 2023

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q-posev
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@q-posev q-posev commented Apr 19, 2023

Description

As explained in #402, berny optimizer did not respect the task_config options. This PR should fix that.

Changelog description

Fix berny optimizer to respect the task_config options

Status

  • Code base linted
  • Ready to go

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codecov bot commented Aug 4, 2023

Codecov Report

Merging #403 (27b9652) into master (3f69fad) will increase coverage by 0.01%.
The diff coverage is 100.00%.

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@loriab loriab left a comment

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Thanks! I added a test to this PR (and a couple openmm reliability changes.)

@loriab loriab merged commit bededd8 into MolSSI:master Aug 5, 2023
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2 participants