Pymatgen

Latest version: v2024.6.10

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2017.12.30

Not secure
* Added detailed Shannon radii information and method.
* Magoms for lanthanides (Weike Ye)
* Chemenv improvements (David Waroquiers)
* Ewald summation improvements (Logan Ward)
* Update to ABINIT support (G Matteo)

2017.12.16

Not secure
* Add optical absorption coefficient method
* Improve plot_element_profile

2017.12.15

Not secure
* Deprecated methods cleanup for 2018. Note that this may break some legacy
code. Please make sure you update your code!
* Better dielectric parsing for VASP 5.4.4 to include both density-density and
velocity-velocity functions.
* Orbital-resolved COHPs support (Macro Esters)
* Convenient plot_element_profile method in PDPlotter.
* Input set for SCAN functional calculations.
* Misc bug fixes and code improvements.

2017.12.8

Not secure
* Pymatgen no longer depends on pyhull.
* MPRester method to get interface reaction kinks between two reactants.
* Misc improvements.

2017.12.6

Not secure
* Support for HDF5 output for VolumetricData (CHGCAR, LOCPOT, etc.).
* Support for Crystal Orbital Hamilton Populations (COHPs) (marcoesters)
* REST interface for Pourbaix data
* Support for optical property parsing in Vasprun.
* Improvements to LammpsData
* Misc bug fixes.

2017.11.30

Not secure
* Fix for severe enumlib_caller bug. This causes enumerations not to be carried
out properly due to bad accounting of symmetry of ordered sites. It results
in too few orderings.
* New method to extract clusters of atoms from a Molecule based on bonds.

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