Releases: materialsproject/pymatgen
Releases · materialsproject/pymatgen
Defect transformations, optical properties and misc improvements.
- Defect transformations (Bharat).
- Support for optical properties (Geoffroy Hautier and David Waroquiers).
- Improved support for some VASP output files (XDATCAR and OSZICAR).
- Refactored compatibilities now uses YAML for ease of reading.
Bug fix release
- Bug fix for get_xrd_plot.
- Speed up XRD calculator by allowing specification of two theta ranges.
- Minor improvements to Gulp caller.
Bug fix for XRD calculator and misc improvements.
- Bug fix for unequal coefficients sizes in XRD.
- Support for Ag radiation in XRD calculator.
- Improved Procar class for extraction of information. (Germain Salvato Vallverdu)
- Bug fix for extraction of GGA data from Materials API.
Improvements to XRDCalculator
- XRDCalculator now supports disordered structures.
- Minor speed ups and improvements.
Beta XRD calculator and dielectric constants
- Initial beta version of XRD pattern calculator.
- Pymatgen now uses spglib 1.6.0.
- Update to Vasprun to compute static deilectric constants with DFPT in VASP.
(Geoffroy Hautier)
Bug fix release
- Quick bug-fix release that provides a better solution to Structure handling
of properties instead of sanitizing MPRester structures.
Minor bug fixes
- Bug fix for linear assignment, which may sometimes affect Structure
Matcher results. - Minor improvement to the way grand canonical PDs work.