* 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.
4.7.7
Not secure
* Magnetic symmetry and CIF support. (Horton) * Improved PWSCF Input file generation. * Misc bug fixes.
4.7.6
Not secure
* Fix serious bug in PointGroupAnalyzer that resulted in wrong point groups assigned to non-centered molecules. * Useful get_structure_from_mp at the root level for quick retrieval of common structures for analysis. * More efficient kpoint grids. * Misc bug fixes.
4.7.5
Not secure
* MultiXYZ support (Xiaohui Xu) * Misc bug fixes and cleanup.