ASE calc stress #25
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ASE calc stress #25
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…d virial_key run_train.py save final model to plain <name>.model in new path specified by new --model_dir arg Add pytest that runs "scripts/run_train.py". For now only checks that it ran and created valid model file. Move scripts/utils.py to mace/tools/scripts_utils.py so correct version is used in pytest of run_train.py
…nge default MACECalculator data type to float64, to match fitting default
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.
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add support for stress in ASE MACECalculator. Initial commit not working yet.