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Releases: materialsproject/pymatgen

Defect transformations, optical properties and misc improvements.

22 Jul 03:19
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  1. Defect transformations (Bharat).
  2. Support for optical properties (Geoffroy Hautier and David Waroquiers).
  3. Improved support for some VASP output files (XDATCAR and OSZICAR).
  4. Refactored compatibilities now uses YAML for ease of reading.

Bug fix release

06 Jun 15:45
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  1. Bug fix for get_xrd_plot.
  2. Speed up XRD calculator by allowing specification of two theta ranges.
  3. Minor improvements to Gulp caller.

Bug fix for XRD calculator and misc improvements.

05 Jun 23:15
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  1. Bug fix for unequal coefficients sizes in XRD.
  2. Support for Ag radiation in XRD calculator.
  3. Improved Procar class for extraction of information. (Germain Salvato Vallverdu)
  4. Bug fix for extraction of GGA data from Materials API.

Improvements to XRDCalculator

28 May 20:27
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  1. XRDCalculator now supports disordered structures.
  2. Minor speed ups and improvements.

Beta XRD calculator and dielectric constants

23 May 22:56
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  1. Initial beta version of XRD pattern calculator.
  2. Pymatgen now uses spglib 1.6.0.
  3. Update to Vasprun to compute static deilectric constants with DFPT in VASP.
    (Geoffroy Hautier)

Bug fix release

23 May 23:05
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  1. Quick bug-fix release that provides a better solution to Structure handling
    of properties instead of sanitizing MPRester structures.

Minor bug fixes

23 May 23:07
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  1. Bug fix for linear assignment, which may sometimes affect Structure
    Matcher results.
  2. Minor improvement to the way grand canonical PDs work.