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Ran 11 Oct 2023 11:48AM UTC

Files 38

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Committed 11 Oct 2023 11:33AM UTC coverage: 98.24% (+0.002%) from 98.238%

Job # 6481915426.1

Build Type

push

github

Committed by

web-flow

Commit Message

Tweak the performance of redox, gather more data (#115)

* Improve the parallelism settings

* Expand cell more aggressively

* Switch from QN to BFGS

* Account for cell changes

Our script now re-adjusts cell size, which leads to multiple records for the same geometry. This is OK because I would like to store multiple measurements for the same geometry so that  we can establish error bounds on the forces/energies wrt cell size.

* Update runs with new data

* Flake8 fix

Run Details

1786 of 1818 relevant lines covered (98.24%)

0.98 hits per line

exalearn / ExaMol / 6481915426 / 1
98%
main: 98%

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Source Files on job 6481915426.1

exalearn / ExaMol / 6481915426 / 1 98% main: 98%

README BADGES x

Markdown

Textile

RDoc

HTML

Rst

Source Files on job 6481915426.1

exalearn / ExaMol / 6481915426 / 1
98%
main: 98%

README BADGES
x