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ultraSoftCrawfish

Repo for example usage of pCOHP with JDFTx. Please note, this repo will not be maintained forever, as future iterations of these scripts will eventually be written for usage in QimPy. These scripts should only be used for pCOHP analysis of JDFTx calculations which use ultra-soft psuedopotentials. If this is not the case for your application, please use LOBSTER.

If there are any issues using this code for your own application, please contact me at [email protected]

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Numpy

ASE

Numba

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Repo for example usage of pCOHP with JDFTx

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