Consistent units #422
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Consistent units #422
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… internal module the same as an external one we are using
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crap, this is a mess, I had forgotten to merge master into this I think... |
zasdfgbnm
reviewed
Mar 11, 2020
zasdfgbnm
reviewed
Mar 11, 2020
zasdfgbnm
reviewed
Mar 11, 2020
zasdfgbnm
reviewed
Mar 11, 2020
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Is this ready? |
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I think it is I would like to get @farhadrgh opinion though. |
zasdfgbnm
approved these changes
Mar 12, 2020
farhadrgh
approved these changes
Mar 13, 2020
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Recently there were some minor issues with units being inconsistent between neurochem and torchani. I can't really do much to fix NC/ani-tools but I think this should help us be consistent with ASE, have higher accuracy for all our values (the hartree-kcal conversion factor was too inaccurate for some purposes it seems) and it will also help keep track of units in the future, since unit conversions were hardcoded in different parts of the code (thankfully all conversions were consistent, but still it will be hard to keep up soon)
Comments are welcome
(and sorry again for the previous crazy PR about the forces, after the issues we had yesterday I was kind of paranoid)