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Add test_calculate#111

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juraskov merged 14 commits intoduartegroup:mainduartegroup/mlp-train:mainfrom juraskov:fix_calculate_check2juraskov/mlp-train:fix_calculate_check2Copy head branch name to clipboardNov 25, 2024

+233-16

Commits

Commits on Nov 1, 2024

• Move all test to new folder

  juraskov

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  0a018a9

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• Test only mlptrain folder

  juraskov

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• Add fixtures

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• Remove molecules.py

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Commits on Nov 2, 2024

• Remove QM defaults from config and bug fix in calculate

  juraskov

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• Test calculate.py

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Commits on Nov 3, 2024

• Correct test and skip failing ones

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Commits on Nov 24, 2024

• Merge branch 'main' into fix_calculate_check2

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• Pin mace-torch version

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  2a81d2f

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• Merge branch 'fix_calculate_check2' of github.com:juraskov/mlp-train into fix_calculate_check2

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• Pin correctly mace-torch version

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• Pin openmm version

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• Pin correctly openmm version

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• Decrease mace-torch version

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