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Published June 4, 2013 | Version 2022.1.24
Software Open

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

Authors/Creators

Description

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

Notes

If you use pymatgen in your research, please consider citing the following: In addition, some of pymatgen's functionality is based on scientific advances / principles developed by the computational materials scientists in our team. Please refer to pymatgen's docs at http://pymatgen.org on how to cite them.

Files

materialsproject/pymatgen-v2022.11.1.zip

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Additional details

Related works

Is supplement to
https://github.com/materialsproject/pymatgen/tree/v2022.11.1 (URL)