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Fix units in manage_xyz.write_std_multixyz #65

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joshkamm opened this issue Sep 5, 2024 · 1 comment

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joshkamm commented Sep 5, 2024 •

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The unit conversion E*units.KJ_MOL_TO_AU should be E*units.KCAL_MOL_TO_AU
Write some test to double check this.

In Pycosa, go into the pyproject.toml and lock the pyGSM version to a specific git commit so that this doesn't break pycosa's reverse handling of the issue

The text was updated successfully, but these errors were encountered:

joshkamm self-assigned this

joshkamm mentioned this issue

write or use xyz writer that doesn't affect units ZimmermanGroup/py-conformational-sampling#86

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alxstan commented Dec 18, 2024

I subscribe to this. Please fix this unit error so that the relative energies in the resulting xyz files are real Hartrees.

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