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Published September 12, 2014 | Version v3.0.0
Software Open

pymatgen: v3.0.0

Authors/Creators

  • 1. Materials Virtual Lab
  • 2. Lawrence Berkeley National Lab
  • 3. Lawrence Berkeley Lab
  • 4. LBNL
  • 5. Université de Pau et des Pays de l'Adour, IPREM, Équipe de Chimie Physique
  • 6. LBL
  • 7. NIOSH
  • 8. MIT
  • 9. Lawrence Berkeley National Laboratory

Description

  • Pymatgen is now completely Python 2.7 and Python 3.x compatible!
  • Spglib and pyhull have been updated to support Python 3.x.
  • Completely rewritten pure python cifio module (courtesy of William Davidson Richards) removed dependency on PyCIFRW, which has been causing many issues with installation.
  • Structure and Molecule now supports a very convenient to() and from_str and from_file functionality. Instead of trying to load the appropriate parser, you can output and read from the appropriate formats directly. See example usage.
  • ~50% speedup to LinearAssignment code.
  • Continuous integration and contribution guidelines now include Python 3.
  • Backwards incompatible changes
  • matgenie.py has now been renamed simply "pmg" for brevity.
  • All deprecated methods in pymatgen 2.x have been removed. E.g., pymatgen.core.structure_modifier is no longer available.
  • Pymatgen classes now uses the as_dict() method protocol implemented in the Monty package. The to_dict property is now deprecated and will be removed in pymatgen v3.1.
  • Update main docs page examples with the new Structure to, from formats.

v2.10.6

Files

pymatgen-v3.0.0.zip

Files (43.6 MB)

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Additional details

Related works

Is supplement to
https://github.com/materialsproject/pymatgen/tree/v3.0.0 (URL)