Pymatgen

Latest version: v2024.5.1

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2018.9.30

Not secure
* Fix: increased cut-off to VoronoiNN to avoid scipy crash (utf)
* Fix: Outcar parsing issues with certain values of electrostatic potential (sivonxay)
* Fix: bug in EnumlibAdaptor/EnumerateStructureTransformation involving incorrect
stoichiometries in some instances (1286) (shyuep)
* Fix: fractional coordinate finite precision errors in CifParser, now
also includes additional warnings for implicit hydrogens (mkhorton)
* New features and improvements to GBGenerator (ucsdlxg, shyuep)
* New analysis options in StructureGraph, speed up tests (mkhorton)
* New utility function to pretty print disordered formulae, along with a
ordered-to-disordered structure transformation (mkhorton)
* Ability to use pymatgen's StructureMatcher against AFLOW's library of
crystallographic prototypes (mkhorton)
* Make Chgcar serializable to/from dict for database insertion (jmmshn)

2018.9.19

Not secure
* Fix to composition handling in `MolecularOrbitals` (dyllamt)
* Fix to allow mixed compressed/uncompressed loading of VASP band structures (ajjackson)
* New features and fixes to `chemenv` analysis module (davidwaroquiers)
* Fix to include structure predictor data with pip/conda-installed pymatgen (shyamd)
* Fixes to `Defect` objects, including allowing rotational supercell transformations (dbroberg)
* Fix to `BSDOSPlotter` to correctly fill in parts of DOS (fraricci)
* Added '' notation parsing in `Composition` (tamuhey)
* BibTex reference extraction updated in `CifParser` to support ICSD CIFs (shyamd)
* Various updates to speed up and fix test suite (shyuep, fraricci)
* Improvements to BoltzTraP 2 support (shyuep, fraricci)

2018.9.12

Not secure
* Use boltztrap2 (fraricci)
* Refactoring of tensor code to core (montoyjh)
* Support for new Lobster version (JaGeo)
* Misc bug fixes

2018.8.10

Not secure
* Bug fix for pymatgen.analysis.gb and pymatgen.io.lammps.

2018.8.7

Not secure
* Massive refactoring of LAMMPS support. (adengz)
* Allow kwargs passthrough for Structure.to.
* Updates to ABINIT support (gmatteo)
* GrainBoundaryTransformation class. (Tinaatucsd)

2018.7.15

Not secure
* Grain boundary generator (Xiangguo Li ucsdlxg)
* Massive updates to defect code and new DefectTransformation
(shyamd)
* Bug fix for OUTCAR parsing with more than one space in
electrostatic potential.
* get_fermi_interextrapolated to support wider range of
input doping (albalu)
* Update to cython compile to support Py3.7.
* Update VoronoiNN cutoff dynamically (computron)

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