Add mc moves #109
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Add mc moves #109
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@kjappelbaum, you have an idea why the coverage report fails? |
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😮 that's a large PR 😆 |
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probably it is a token issue for the coverage upload, I'll give it a look |
It's mainly the mock-code files that changed. My modification slightly modifies the input of the test-calculation (it now adds by default |
Thank you :) |
maybe it's related to this? codecov/codecov-action#557 |
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For charged molecules Raspa outputs the warning:
WARNING: REINSERTION MOVE USED ON CHARGED IONS (IF POSSIBLE, CHANGE TO RANDOM TRANSLATION MOVE TO AVOID NUMERICAL PROBLEMS)Reinsertion probability 1.0 is still the default in the simannealing wc but I added the possibility to change this value and specify a random translation probability