* Major refactoring and improvements to lammps io. (Kiran) * Major improvements to BaderAnalysis. (Joey and Zhi) * Major improvements to Magmom support in cifs, SOC calculations, etc. (Matthew Horton) * Add remove_site_property function. Add magmom for Eu3+ and Eu2+. * BoltztrapAnalyzer/Plotter support for seebeck effective mass and complexity factor (fraricci)
2017.7.21
Not secure
* Misc bug fixes to elastic (J. Montaya), * Decrease default symprec in SpacegroupAnalyzer to 0.01, which should be sufficiently flexible for a lot of non-DFT applications.
2017.7.4
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* Bug fixes for oxide corrections for MP queried entries, and pickling of Potcars. * Default to LPEAD=T for LEPSILON=T.
2017.6.24
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* New package pymatgen.ext supporting external interfaces. Materials Project REST interface has been moved to pymatgen.ext.matproj. Backwards compatibility will be maintained until 2018. * Two new interfaces have been added: i) Support for John Hopkin's Mueller group's efficient k-point servelet (J Montaya). ii) Support for Crystallography Open Database structure queries and downloads. (S. P. Ong). See the examples page for usage in getting structures from online sources.
2017.6.22
Not secure
* Speed up pmg load times. * Selective dynamics parsing for Vasprun (Joseph Montaya) * Allow element radius updates in get_dimensionality (Viet-Anh Ha). * Dielectric function parse for vasp 5.4.4 (Zhenbin Wang). * Parsing for CIF implicit hydrogens (Xiaohui Qu).
2017.6.8
Not secure
* Switch to date-based version for pymatgen. * Electronegativities now available for all elements except for He, Ne and Ar, which are set to infinity with a warning. * Bond lengths are now set to sum of atomic radii with warning if not available. * Bug fixes to boltztrap, symmetry for trigonal-hex systems, etc.