Pymatgen

Latest version: v2024.5.1

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2017.10.16

Not secure
* Added many more OPs and made normalization procedure more robust (Nils Zimmermann)
* Molecular orbitals functionality in Element (Maxwell Dylla)
* Improvements in chemenv (David Waroquiers)
* Add I/O for ATAT’s mcsqs lattice format (Matthew Horton)

2017.9.29

* critic2 command line caller for topological analysis (M. Horton)
* Refactor coord_util -> coord.

2017.9.23

Not secure
* Gibbs free energy of a material with respect to Pourbaix stable domains.
* Phonopy io now supports structure conversions.
* EnumerateStructureTransformation now implements a useful occupancy rounding.
* MVLNPTMDSet
* Improved PDPlotter options.
* Misc bug fixes.

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.

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