ASE Calculator stress #26
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Changes (mainly fixing bugs in testing for compute_virials vs. compute_stress) are necessary, but not sufficient, since it's not working yet. Test is only an outline.
Required adding free_energy property, extracting stress from first element of 1x3x3 numpy array, and explicitly dealing with missing virials which can happen when pbc is False.
…s are outside cutoff
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@davkovacs @ilyes319 I personally think this is ready to go, but let me know what you think of the changes. |
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Looks good to me! |
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Looks good to me! Merging. |
This was referenced Oct 18, 2022
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Add stress (and free_energy) to MACECalculator.
PR comparison base should really be after merge of per_config_EFSV_weight, but that doesn't work because those are both in bernstei repo. Will adjust base repository if needed once #22 is merged.
closes #3
closes #31