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Ran 20 Jun 2023 01:27PM UTC

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Committed 20 Jun 2023 01:18PM UTC coverage: 98.47% (+0.01%) from 98.456%

Job # 5323081371.1

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push

github

Committed by

web-flow

Commit Message

Use the GaussianOptimizer for optimizing structures (#54)

* Switch to using the Gaussian optimizer

* Test the Gaussian optimizer on Bebop

* Skip if Gaussian is not installed

* Use a shorter report freq for tests

* Set Gaussian depending on system size

* Fake execution of a Gaussian relaxation

* Read in all of the trajectory

* Read the forces as well

* Flake8 fixes

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