Closed robertodr closed 1 year ago
Could you add a test that shows it works?
Thanks, this lgtm, though I agree a test would be nice. If you release https://github.com/MolSSI/QCEngine/blob/master/qcengine/tests/test_harness_canonical.py#L83, I think the MRChem lane should pass. And if you rebase (I got a branch merged last night), I think the other lanes should pass.
I'm planning to do a release today. But if this doesn't make it in, there'll probably be another before the month is out.
Sorry for the sloppy work! I've added tests for the evaluation of the gradient and running geometry optimizations.
I'm pretty sure the OpenMM failure is unrelated.
Modernizing the yaml loading fixes the OpenMM lane somehow, so I think this is ready to go. Any other comments or concerns, @WardLT ?
Looks great! Thanks @robertodr !
Description
I've modified the MRChem harness to accept input for the calculation of molecular gradients, which allows to use it with geometry optimization procedures.
Changelog description
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