Change default units when reading from cube files #591
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timcallow
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Marked as draft because it's not behaving as expected |
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Ok this now works as expected @RandomDefaultUser |
RandomDefaultUser
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Oct 25, 2024
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This PR addresses issue #576.
According to the Gaussian documentation, cube files are almost always in atomic units, and this is certainly the units used by QE, so it should be safe to make this assumption.
I simply changed the default units for the
read_from_cubefunctions.I also added a warning statement if users explicitly request the wrong units.