Pymatgen

Latest version: v2024.5.1

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3.0.0

Not secure
* 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.

2.10.6

Not secure
* Bug fix for np1.9 incompatibility. Now works.
* Use wheel for pymatgen deployments.
* matgenie.py is now renamed to pmg for faster CLI usage.
* Improvements to KPOINTS automatic generation.
* Simpler and faster Structure.get_all_neighbors

2.10.5

Not secure
* DiffusionAnalyzer now has non-smoothed option.
* Kpoints generation algorithm now guarantees minimum of points.
* Compatibility now has a proper explanation dict.
* Vaspruns with NSW == 1 now checked properly for electronic conv.
* make_movie now supports kwargs.

2.10.3

Not secure
* MPRester.query now supports a simple but powerful string criteria syntax
with support for wild cards.
* Improvements to Composition - support for negative compositions, sorting etc.
* Speed ups to StructureMatcher.

2.10.2

Not secure
* Bug fix for Projected DOS parsing in new Vasprun.
* Compatibility now has a _explain_ method which provides a detailed outline
of the changes that a Compatibility makes to an Entry.

2.10.1

Not secure
* Minor fix for monty requirements in setup.py.

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