Pymatgen

Latest version: v2024.6.10

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2017.9.3

Not secure
* VDW support (Marco Esters)
* Bug fix release.

2017.9.1

Not secure
* Massive refactoring of PhaseDiagram. Now, PDAnalyzer is completely defunct
and all analysis is carried out within PhaseDiagram itself, e.g.,
pd.get_e_above_hull as opposed to PDAnalyzer(pd).get_e_above_hull.
* Refactoring of structure prediction. Now in
pymatgen.analysis.structure_prediction.
* New core Spectrum object and associated pymatgen.vis.plotters.SpectrumPlotter.
* Parsing energies from gen_scfman module in Qchem 5 (Brandon Wood)
* Improvements to LAMMPSData, vasp IO.

2017.8.21

Not secure
* Minor bug fixes.

2017.8.20

Not secure
* Input sets for GW and BSE calculations (Zhenbin Wang) and grain boundary
calculations (Hui Zheng). Input sets now support overriding of POTCAR
settings.
* Haven ratio calculation (Iek-Heng Chu).
* LAMMPS io updates (Kiran Matthews).
* Oxidation state guessing algorithms based on ICSD data (Anubhav Jain).
* New local_env module for local environment analysis. (Nils Zimmerman).
* pymatgen.util.plotting.periodic_table_heatmap (Iek-Heng Chu).
* Improvements to surface code for tasker 3 to 2 reconstructions.
* pymatgen.analysis.interface_reactions.py for analyzing interfacial reactions
(Yihan Xiao).

2017.8.16

Not secure
* PointGroupAnalyzer now allows for symmetrization of molecules. (mcocdawc)
* QuasiharmonicDebyeApprox with anharmonic contribution. (Brandon)
* Improvements to LAMMPS io. (Kiran)
* Misc bug fixes.

2017.8.14

Not secure
* Fixes and minor improvements to elastic, bader and defect analyses.

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