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adc-connect / adcc

adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
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Implement to_qcvars function #96

Closed mfherbst closed 3 years ago

mfherbst commented 3 years ago

Adding to_qcvars function, which could serve https://github.com/MolSSI/QCEngine/pull/277.

Actually getting this to be useful for Psi4 is not so easy, so I would not bother, but this poses the question why to even have this function in the first place at it might be pretty specific to QCEngine. On the other hand this allows us to add new properties to adcc and make them available to QCEngine without the need to modify code in that repo all the time, which is probably easier to maintain.

@maxscheurer Thoughts?

mfherbst commented 3 years ago

Ok then I guess we release after this PR goes in and modify QCEngine accordingly?

maxscheurer commented 3 years ago

Fine by me. I guess no other adcc-side changes are required so far 😉