Lori A. Burns

#6 adds testing setup in the EFV model where one test builds atomtest exe and further tests execute it w/different args. you could expand that and add catch2 so it's...

@andyj10224, can you take a look? Do defaults need to be set differently? @peastman, sorry about that. Perhaps try working from https://github.com/psi4/psi4/blob/master/tests/dlpnocc-1/input.dat which is also cc-pvdz water. That runs in...

Some progress on my end here: * [ ] https://github.com/eriksen-lab/opentrustregion/pull/31 * [ ] https://github.com/conda-forge/staged-recipes/pull/31694 * [ ] I'll need to rebase a force-push some very light changes to this PR...

>> a psi4 test suite (full or quick, I don't remember) with OTR instead of internal passed 44% -- haven't investigated further > that's interesting.... yeah, it was something like...

status update: - [ ] https://github.com/eriksen-lab/opentrustregion/pull/31 — pass by Jonas, pass by me, now a query about building for ilp64 - [ ] https://github.com/conda-forge/staged-recipes/pull/31694 — still working after Jonas and...

You're right, those are very out of date. Please use https://psicode.org/installs/v191/ with "conda" on the second row and then install matplotlib and jupyter. Then you can proceed with the psi4edu...

Thanks for trying out psi4! If you're on windows, your conda install line is just right. If you're on linux or mac, you don't actually need the `-c conda-forge`, though...

are you on Windows? make sure you're getting the v1.4.1, not v1.4

Is it that original error `ImportError: DLL load failed while importing core`? For Windows psi4, there's also a linalg error floating around (solve by using `psi4=1.9.1=*_8` or `_10` builds), a...

Thanks @Astlaan . Can you confirm that you're getting psi4 from conda-forge channel and nothing in `conda list` from the old psi4 channel (`-c psi4`)? I ask because packages on...