This Python module parses Gaussian cube files, produced by quite a few QM software packages, and makes volume data available as numpy array as well as some associated properties. Look at this example for api reference: Here is the module, save it as «load_cube.py» for use as in the previous example:
Gaussian Cube files loader
Published in Ноябрь 15th, 2011
Posted by Peter Mamonov in Без рубрики
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