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Ran 20 Sep 2023 05:48PM UTC

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Committed 20 Sep 2023 05:39PM UTC coverage: 98.293% (+0.04%) from 98.25%

Job # 6252171655.1

Build Type

Pull #105

github

Committed by

web-flow

Commit Message

Use a more robust relaxation technique (#108)

* Use MDMin to reduce to 0.1 eV/Ang, then BFGS

Still want to test this before we merge to main,
but fixes #106

* Use FIRE and a higher threshold for switching

* Use molecule which takes longer to optimize in test

Pull Request Pull Request #105: Introduce multi fidelity learning

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main: 98%

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Markdown

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Source Files on job 6252171655.1

exalearn / ExaMol / 6252171655 / 1
98%
main: 98%

README BADGES
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