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theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems
http://theochem.github.io/horton/
GNU General Public License v3.0
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[DONOT MERGE YET] Iso part #272

Closed FarnazH closed 7 years ago

FarnazH commented 7 years ago

The isolation of part module is not complete yet. I am sharing this in early stages to keep people who are interested in the loop, and get advice on dos and don'ts.There is no major API change.

matt-chan commented 7 years ago

There's a script called strip_io.py in horton/gbasis/test of iso_gbasis2. It can help you strip out the integrals etc from the fchk files. That way you can get rid of the dependency on horton.io from inside the tests!

FarnazH commented 7 years ago

The isolated part module in this branch is now an independent module with Python 2 & 3 compatibility. Please see: https://github.com/theochem/denspart_horton