* HHI Resource Analysis (by Anubhav Jain). * Bug fixes for surfaces normalizatino. * Bug fix for Vasprun parsing of response function keys. * Dockerfile for generation of an image for pymatgen. * Updated requirements.txt for latest requests, scipy, numpy.
3.1.1
Not secure
* Bug fixes for SpacegroupAnalyzer and SlabGenerator. * Much faster normal vec search.
3.1.0
Not secure
* Much improved surface generation algorithm that provides for orthogonality constraints. * Transition state analysis tools! (beta) * Massive improvements in Outcar parsing which provides a powerful grepping syntax. * PWSCFInput generation (beta). * Reduce default SIGMA to 0.05 for MP input sets. * Update spglib to 1.7.3 as per recommendation of Togo. * Many bug fixes and efficiency improvements.
3.0.13
Not secure
* Bug fix for parsing certain types of CIFs. * MPRester now has get_materials_id_references helper method. * Minor fix for Vasprun.final_energy. * Added mp_decode option to MPRester.query to allow option to not decode into pymatgen objects. * New POTCAR hash scheme to more robustly identify unique POTCARs. * Link to <http://bit.ly/materialsapi> for information on Materials API document schema for use with MPRester.query method.
3.0.11
Not secure
* Lots of abinitio improvements (Matteo). * Added mp_decode option to MPRester.query to allow option to not decode into pymatgen objects.
3.0.10
Not secure
* Fix Cartesian coord parsing in Poscar class. * Vasprun now works with non-GGA PBE runs * Misc bug fixes