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Luthaf
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Apr 28, 2025
src/pet_mad/calculator.py
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| }, | ||
| ) | ||
| VERSIONS = ("latest", "1.0", "0.4.1", "0.3.2") | ||
| VERSIONS = ("latest", "1.0.1", "1.0.0", "0.4.1", "0.3.2") |
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IMO you can remove "0.4.1", "0.3.2" from here
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Okay that's a good idea
Luthaf
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Apr 28, 2025
src/pet_mad/calculator.py
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| :param non_conservative: if ``True``, the model will be asked to | ||
| compute non-conservative forces and stresses. This can afford a speed-up, | ||
| potentially at the expense of physical correctness (especially in molecular | ||
| dynamics simulations). |
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This should link to the arxiv on how to do this properly
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We need to add an example of usage rather than
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I think that's what lab-cosmo/atomistic-cookbook#124 is for
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