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Units and conversion factors #30

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BobHanson opened this issue Dec 15, 2017 · 1 comment

BobHanson commented Dec 15, 2017

I have implemented in Jmol a general Java class for handling QC-JSON units. It is working smoothly in my first tries at QC-JSON writer and reader.

See org.qcshema

I suggest that this be the start of a Java library.

Who else is interested in working on this with me?

Contributor

berquist commented Jan 19, 2021

I just encountered some momentary confusion regarding units comparing some old and new Psi4 output due to https://github.com/psi4/psi4/pull/1800/files#diff-3abbb4f37a59cc2e6cfbff3f4cb73b312dfd94044a19f38b00bf7ae140db13e7L90, and saw that QCSchema doesn't have units yet. I know that units and conversion factors are a part of QCElemental, but the schema needs to at least say what fields have what units.

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