Add option to load stresses from xyz

ACEsuit / ACEfit.jl

Generic Codes for Fitting ACE models

MIT License

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Add option to load stresses from xyz #27

Closed wcwitt closed 1 year ago

wcwitt commented 2 years ago

Currently, only virials are supported.

From Slack: "Don't forget the negative sign (assuming you're using ASE's sign convention for the stress) and be careful about Voigt 6-vector vs. 3x3 matrix"

wcwitt commented 1 year ago

This isn't really an ACEfit.jl issue, closing.