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Releases: materialsproject/pymatgen

v3.2.3

02 Oct 19:58
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  • Massive update to abinit support. Note that pymatgen.io.abinitio has
    been refactored to pymatgen.io.abinit. (Matteo, Setten)
  • NwOutput now supports parsing of Hessian Matrics (contributed by Xin
    Chen)
  • Gaussian support now has the ability to read potential energy surface

v3.2.1

18 Sep 22:45
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  • Fix wrong U value for Ce and Eu.
  • Properly handle empty multiline strings in Cif
  • Add ability to get specific data in MPRester.get_entries. Make all get_entry
    methods consistent in kwargs.

v3.2.0

10 Sep 13:57
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  • Force conversion to an actual list in selective dynamics and velocities in
    Poscar.
  • fix small bug in BSPlotter (wrong ylim)
  • Elastic tensor parsing in Outcar

v3.1.9

27 Aug 16:40
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  • Fix scripts.

v3.1.8

27 Aug 15:17
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  • Fix scripts.

v3.1.7

24 Aug 12:59
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  • Bug fixes for MPRester.
  • Ensure correct monty version requirement in setup.py.

v3.1.5

03 Aug 16:31
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  • Move vasp.vasp_put to vasp.puts. Also, maintain backwards compatibility with
    vaspio.vasp
    *put

v3.1.4

02 Aug 16:22
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  • Fix missing yaml files that have been moved.

v3.1.3

02 Aug 15:54
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  • Major refactoring of pymatgen.io. Now, the io suffix is dropped from all io
    classes. i.e., it is just pymatgen.io.vasp, not pymatgen.io.vaspio. Also, all
    input sets have been moved within the relevant package, e.g.,
    pymatgen.io.vasp.sets. All changes are backwards compatible for now. But
    deprecation messages have been included which states that the stubs will be
    removed in pymatgen 4.0. Pls migrate code when you see the deprecation
    messages.
  • Make Composition.anonymized_formula truly chemistry independent (No A2B2
    for peroxides or A2 for diatomic gasses)
  • Allowing CIF data_* header to be prefixed with spaces and tabulations.

v3.1.2

30 Jul 23:16
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  • 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.