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Published June 28, 2023 | Version v2023.6.28
Software Open

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

Description

  • Use lru_cache to speed up get_el_sp by 400x (@v1kko).
  • Related to lru_cache of get_el_sp, Species.properties is now deprecated in favor of setting Species(spin=5). The rationale is that spin is the only supported property for Species anyway. Species and DummySpecies is now mostly immutable, i.e., setting specie.spin = 5 have no effect. This is as intended since the first version of pymatgen.

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-v2023.6.28.zip

Files (318.6 MB)

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md5:df3a27ce664ad1afedb975d4d66b0e8a
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Additional details

Related works

Is supplement to
https://github.com/materialsproject/pymatgen/tree/v2023.6.28 (URL)