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ajz34 / Py_xDH

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
https://py-xdh.readthedocs.io/
GNU General Public License v3.0
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Minor bug fix with `basic_gga.ipynb` #5

Closed atxy-blip closed 7 months ago

atxy-blip commented 1 year ago

In my attempt to reproduce the results in basic_gga, I noticed that a wrongly placed variable may lead to incorrect array shape. The bug has been addressed in this PR.

It is also worth mentioning that the pyxdh package installed with pip does not come with the validation files, which may raise an error in the following line

ref_fchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/H2O2-B3LYP-freq.fchk"))

This could be resolved by modifying the file path, but I am not certain if this additional procedure should be highlighted in the original notebook.

ajz34 commented 7 months ago

Many thanks for documentation update! For the issue of data file not included by pip protocol, this should be resolved in #6. Haven't been maintaining this for long time, so sorry for late reply!