Pymatgen

Latest version: v2024.6.10

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2018.11.30

Not secure
* MPRester.query now supports bulk queries for large scale requests.
(dwinston)
* MVLRelax52Set which uses VASP 52 pseudopotentials. (HanmeiTang)
* EPH calculations in ABINIT (gmatteo)
* New ScaleToRelaxedTransformation (CifLord)
* New dimensionality finder, and consolidation of existing algorithms (utf)
* New dopant predictor built on structure predictor (utf)
* Misc bug fixes (HanmeiTang, utf, tamuhey, mkhorton, yiming-xu, CifLord)

2018.11.6

Not secure
* Ionic radius based CrystalNN (computron)
* InterfacialReactivity (dbroberg)
* Misc bug fixes

2018.10.18

Not secure
* New bond fragmenter and bond dissociation analysis modules (samblau)
* Improvements to MoleculeGraph (espottesmith)
* Fix: bug in triclinic tensor conversion to IEEE standard (montoyjh)
* Fix: insertion battery summary dictionary format (jmmshn)
* Speed improvements to certain tests (shyuep, samblau)

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

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