5323081371
98%

Ran 20 Jun 2023 01:27PM UTC

Jobs 1

Files 36

Run time 1s

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Build # 5323081371

Build Type

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

Run Details

1416 of 1438 relevant lines covered (98.47%)

0.98 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	5323081371.1	20 Jun 2023 01:27PM UTC	36	98.47

exalearn / ExaMol / 5323081371
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exalearn / ExaMol / 5323081371 98%

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