Move the permutation calculation out of the get_gradient method - Githubissues

votca / PyVOTCA

Generic tools to interact with Votca using Python

Apache License 2.0

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Move the permutation calculation out of the get_gradient method #29

Closed felipeZ closed 3 years ago

felipeZ commented 3 years ago

Changes

Don't compute the permutations every time that the get_gradient is called.
Show how to call the run_perm method in the examples