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jjgoings / McMurchie-Davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
BSD 3-Clause "New" or "Revised" License
78 stars 17 forks source link

Scf #21

Closed gharib85 closed 2 years ago

gharib85 commented 3 years ago

from mmd.integrals.fock import formPT

No such file exist

jjgoings commented 3 years ago

I'm unable to reproduce this error. My guess is you did not compile the Cython extensions. Did you try doing a local install with python setup.py build_ext --inplace install --user? Make sure Cython is installed (pip install cython).

If this still does not work, can you please attach a minimal example as well as some information regarding your setup (Python version, Mac/Linux, etc?)

jjgoings commented 2 years ago

Issue appears stale and I cannot reproduce, so I'm closing. Feel free to re-open if the issues persists and you can provide an example to reproduce the error you find.