Pymatgen

* Improvements to FEFF
* MPRester now supports surface data.
* Improvement to DiscretizeOccupanciesTransformation.

* Massive rewrite of LAMMPSData to support more functionality (Zhi Deng)
* Misc bug fixes.

* Better exception handling in EnumlibAdaptor and
EnumerateStructureTransformation.
* Allow bypassing of ewald calculation in EnumerateStructureTransformation.
* get_symmetry_operations API convenience method for PointGroupAnalyzer.
* New DiscretizeOccupanciesTransformation to help automate ordering of
disordered structures.
* Fix POTCAR check for POSCAR.
* Minor updates to periodic table data.
* Misc bug fixes.

* 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)

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

* 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.