* Pymatgen now uses spglib directly from Togo's website. Spglib is no longer bundled as a dependency. * Improved support for velocities in Poscar (Germaine Vallverdu) * Backwards incompatible change in Born charge format in Outcar. * Fixes for Lammps input serialization
3.5.3
Not secure
* Misc refactorings and bug fixes, especially for Outcar and Boltztrap classes.
3.5.2
Not secure
* Minor update to DerivedInputSet interface.
3.5.1
Not secure
* New derived input sets for generating inputs that depende on previuos calculations. Old input sets deprecated.
3.5.0
Not secure
* Chemical environment analysis package (David Waroquiers). * Piezoelectric property analysis (Shayam). * Cythonize certain expensive core functions. 5-10x speedup in large structure matching (Will Richards). * New NMR parsing functionality for Outcar (Xiaohui Qu). * Improved io.lammps (Kiran Mathews). * Update to spglib 1.9.2. * Element properties now return unitized float where possible. * Bug fix for get_primitive_standard affecting rhombohedral cells (important for band structures). * Vasprun.final_energy now returns corrected energy with warning if it is different from final electronic step.
3.4.0
Not secure
* 10-100x speed up to Structure copying and Site init, which means many functionality has seen significant speed improvement (e.g., structure matching). * Convenience method Structure.matches now perform similarity matching for Structures. * Bugfix for band gap determination.