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Releases: materialsproject/pymatgen

v3.0.7

30 Oct 03:20
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  • Powerful Slab generation algorithms (beta!).
  • Improvements to DiffusionAnalyzer with constant smoothing option.
  • Significantly improve look of DOS plots using prettyplotlib.

v3.0.6

06 Oct 17:13
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  • Cost analysis module (Anubhav Jain)
  • More Py3k fixes.
  • Extensive abinitio updates (Matteo).

v3.0.5

v3.0.5

02 Oct 15:19
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  • Completely revamped symmetry package. The finder.SymmetryFinder and
    pointgroup and spacegroup modules are now deprecated. Instead,
    all symmetry analysis is in the :module:pymatgen.symmetry.analyzer_
    module. There is also a completely rewritten support for symmetry groups in
    :module:pymatgen.symmetry.groups_. Structure now supports a static
    constructor to generate a structure from a spacegroup (see examples).
  • BatteryAnalyzer class (Anubhav Jain) to provide for some common analysis of
    intercalation electrodes.
  • Minor bug fixes for structure_matcher, lattice, abinitio.
  • MOAB qadapter for abinit. (Liam Damewood)

v3.0.4

v3.0.4

23 Sep 15:56
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  • Fix missing structures json data.

v3.0.3

v3.0.3

23 Sep 15:38
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  • Updates to DiffusionAnalyzer for more fine

v3.0.2

16 Sep 04:56
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  1. Consistent use of unicode throughout pymatgen.
  2. Minor bug fixes.

v3.0.1

v3.0.1

12 Sep 22:57
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  1. Minor bug fixes for cifio.
  2. Py3k updates for abinitio.

v3.0.0

v3.0.0

12 Sep 16:48
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  • Pymatgen is now completely Python 2.7 and Python 3.x compatible!
  • Spglib and pyhull have been updated to support Python 3.x.
  • Completely rewritten pure python cifio module (courtesy of William Davidson
    Richards) removed dependency on PyCIFRW, which has been causing many issues
    with installation.
  • Structure and Molecule now supports a very convenient to() and from_str and
    from_file functionality. Instead of trying to load the appropriate parser,
    you can output and read from the appropriate formats directly. See example
    usage.
  • ~50% speedup to LinearAssignment code.
  • Continuous integration and contribution guidelines now include Python 3.
  • Backwards incompatible changes
  • matgenie.py has now been renamed simply "pmg" for brevity.
  • All deprecated methods in pymatgen 2.x have been removed. E.g.,
    pymatgen.core.structure_modifier is no longer available.
  • Pymatgen classes now uses the as_dict() method protocol implemented in the
    Monty package. The to_dict property is now deprecated and will be removed
    in pymatgen v3.1.
  • Update main docs page examples with the new Structure to, from formats.

v2.10.6

07 Sep 23:39
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  • Bug fix for np1.9 incompatibility. Now works.
  • Use wheel for pymatgen deployments.
  • matgenie.py is now renamed to pmg for faster CLI usage.
  • Improvements to KPOINTS automatic generation.
  • Simpler and faster Structure.get_all_neighbors

v2.10.5

v2.10.5

04 Sep 00:17
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  • DiffusionAnalyzer now has non