elcorto/pwtools elcorto/pwtools

  • Stars
    star
    53
  • Rank 552,529 (Top 11 %)
  • Language
    Python
  • License
    BSD 3-Clause "New...
  • Created almost 9 years ago
  • Updated over 1 year ago
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elcorto/pwtools
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elcorto

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Repository Details

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

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