Pymatgen

Latest version: v2024.6.10

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3.0.3

Not secure
* Updates to DiffusionAnalyzer for more fine-grained statistics.
* Bug fixes and tweaks to linear assignment
* Improved PymatgenTest class which provides a suite of test structures.
* Speedups to Phase Diagram
* Lots of improvements to Gaussian support (Nicolas Dardenne) and Abinit IO
(Matteo).
* Lots of Py3k minor updates.
* Updated doc for Diffusion analyzer. Invert sq_disp_ions for more intuitive handling.

3.0.2

Not secure
1. Consistent use of unicode throughout pymatgen.
2. Minor bug fixes.

3.0.1

Not secure
1. Minor bug fixes for cifio.
2. Py3k updates for abinitio.

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.

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