Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
- Ong, Shyue Ping
- Richards, William Davidson
- Jain, Anubhav
- Hautier, Geoffroy
- Kocher, Michael
- Cholia, Shreyas
- Gunter, Dan
- Chevrier, Vincent L.
- Persson, Kristin A.
- Ceder, Gerbrand
Publication date
June 2013
DOIAbstract
Passthrough kwargs support for Structure.from_file and Structure.from_str Allow the frac_tolerance to be specified for rounding coordinates in CifParser. PR #2803 from @amkrajewski add_weightbasedfunctionsIf 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
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