- 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.