repair interface with psi4 #19
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loriab
commented
Mar 22, 2024
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Tested against (1) local pylibefp test_scf.py::test_qmefp at #18 and (2) a local dev psi4: all efpefp and qmefp tests and all pass cleanly against a libefp with this patch. No downstream edits required.
Thanks very much, I vote merge!
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| EFP_EXPORT enum efp_result | ||
| efp_set_electron_density_field_user_data(struct efp *efp, void *user_data) |
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fwiw, I was never sure what was supposed to go in this function, so Psi4 doesn't use it.
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Maybe this one next, please, @slipchenko . Then #18 will be a cleaner changeset. |
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Uff, this is a relief! Thanks! |
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Thanks! I'll work on #18 tomorrow. |
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