[DON'T MERGE YET] isolated gbasis

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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[DON'T MERGE YET] isolated gbasis #266

Closed matt-chan closed 6 years ago

matt-chan commented 6 years ago

No major API changes. Lots of small cleanups. Docstrings may still be out of date.

matt-chan commented 6 years ago

Things to fix before merging:

iobas.py:125, empty_contr referenced before assignment.
remove strip_io.py

tovrstra commented 6 years ago

A few minor things to fix:

The amount of code in periodic.py can be reduced as follows: sym2num = dict((value, key) for key, value in num2sym.iteritems())
Whitespace around binary operators is not a PEP8 requirement for all operators and in several cases discouraged. See https://www.python.org/dev/peps/pep-0008/#other-recommendations for examples. Around ** it is very uncommon. Omitting spaces can be helpful to clarify order of operations, which was sometimes done in the old code.

FarnazH commented 6 years ago

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