Pymatgen

Latest version: v2024.6.10

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4.5.6

Not secure
* Minor bug fix.
* Fixed elastic energy density

4.5.5

Not secure
* Fix bad reading of pmgrc.
* Gaussian opt section added allowing for torsion constraints
* Update spglib.

4.5.4

Not secure
* BSDOSPlotter (Anubhav Jain)
* Fixes to defect analysis (Bharat)
* intrans as an input to BoltztrapAnalyzer. Allows for scissor operation.
* Pmg is now continuously tested on win-64/py35 using Appveyor!

4.5.3

Not secure
* Added an alternative interstitial finder that works with a grid-based structure-motif search. (Nils Zimmermann)
* Optional possibility to specify that the saddle_point in the NEB should have a zero slope. (David Waroquiers)
* Read intensity and normal modes for Gaussian. (Germain Salvato Vallverdu)
* Minor bug fixes.

4.5.2

Not secure
* Minor bug fix for POTCAR settings.

4.5.1

Not secure
* You can now specify a different default functional choice for pymatgen by
setting PMG_DEFAULT_FUNCTIONAL in .pmgrc.yaml. For use with newer
functional sets, you need to specify PBE_52 or PBE_54 for example.
* Switch to ISYM 3 by default for HSE.
* Updates to FEFF>
* Misc bug fixes and startup speed improvements.

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