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Releases: materialsproject/pymatgen

v3.3.6

18 Mar 14:28
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  • Update to use enum.x instead of multienum.x.
  • Minor robustness fixes to VaspInputSet serialization.
  • Add a reciprocal density parameter to vasp sets.
  • Minor bug fixes to Vasprun parsing.

v3.3.5

19 Feb 18:26
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  • StructureMatcher can now work with ignored species.
  • Added interpolation failure warnings and smooth tolerance for
    scipy.interpolate.splrep in bandstructures (Tess).
  • Added DiffusionAnalyzer.get_framework_rms_plot.

v3.3.4

19 Jan 21:32
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  • Procar now supports parsing of phase factors.
  • Miscellaneous bug fixes.

v3.3.2

11 Jan 14:58
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  • Bug fixes for pymatgen.io.abinit
  • Other minor big fixes.

v3.3.1

05 Jan 00:39
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  • Minor bug fix release for pickle and elastic constants.

v3.3.0

03 Jan 23:50
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  • Updated and checked for Python 3.5.* compatibility.

v3.2.10

15 Dec 14:59
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  • Fix missing scripts
  • Improvements to units module.
  • Speed up EwaldSummation.

v3.2.9

12 Dec 15:51
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  • Major PD stability improvements, especially for very high dim hulls with lots
    of entries.
  • Improvements to Ewald summation to be close to GULP implementation.
  • Deprecate physical constants module in favor of scipy's version.
  • Remove many pyhull references to use scipy's ConvexHull implementation.
  • Bug fix for sulfide correction.

v3.2.8

06 Dec 17:14
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  • Make pyhull optional.
  • Sulfur correction added to MaterialsProjectCompatibility for more accurate
    sulfide formation energies.
  • ADF io support. (Xin Chen)
  • Bug fixes for spacegroup subgroup testing.

v3.2.7

20 Nov 00:07
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  • Add warning for limited subgroup testing functionality in Spacegroup.