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Fix calculate check2#1

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juraskov wants to merge 11 commits intonew_testingjuraskov/mlp-train:new_testingfrom fix_calculate_check2juraskov/mlp-train:fix_calculate_check2Copy head branch name to clipboard

+233-16

Commits

Commits on Nov 2, 2024

• Remove QM defaults from config and bug fix in calculate

  juraskov

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  bf9fef6

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• Test calculate.py

  juraskov

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  8f7e034

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Commits on Nov 3, 2024

• Correct test and skip failing ones

  juraskov

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  2387731

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• Move all test to new folder (duartegroup#108)

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Commits on Nov 24, 2024

• Merge branch 'main' into fix_calculate_check2

  juraskov

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  8f578b3

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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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  f111b96

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• Decrease mace-torch version

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