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uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen
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update or change reference to pathfinder code #469

Closed cmgtam closed 7 years ago

cmgtam commented 7 years ago

Either use pymatgen version if the fix is in their version, or make fix suggested by Daniil in our copy, or suggest to pymatgen to fix:

" One thing I noticed while doing this though, is you can speed up the code 10x at least by moving the "dV = np.gradient(V)" line outside the for loop in string_relax() - the potential never changes in this approximation so re-evaluating the gradient every step is not necessary, and slows down the code a ton. "

cmgtam commented 7 years ago

Suggestion implemented. It is much faster. Submitted pull request to implement in pymatgen's version as well. Next MAST version could reference outside pymatgen version.

https://github.com/materialsproject/pymatgen/issues/610