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Published 20 hours ago • verified publisher icon openforcefield

Add trajectory saving options to CI report

Open jthorton opened this issue 2 years ago • 0 comments
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It would be great if we could add the optimisation trajectory protocol option to the CI report. In this example it would make it clear that we are saving the wavefunction for only the final conformation https://github.com/openforcefield/qca-dataset-submission/pull/335#issuecomment-1806184576.

jthorton avatar Nov 22 '23 09:11 jthorton