Pymatgen

Latest version: v2024.5.1

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2022.0.14

Not secure
* Update OPTIMADE interface to allow querying multiple providers, this changes the
method signature of OptimadeRester and so is considered a backwards incompatible change (mkhorton, 2238)

2022.0.13

Not secure
* New feature to plot chemical potential diagrams (mattmcdermott, 2218), see ArXiv:2104.05986 for example
* Numerous updates to LOBSTER support for new version and including handling COBICAR, SitePotentials and MadelungEnergies (JaGeo, 2228)
* Updates and fixes for LAMMPS CombinedData (htz1992213, 2191)
* Bug fix for Bader caller (nwinner, 2230)
* Documentation fix for Composition (CompRhys, 2231)

2022.0.12

Not secure
* chc273 Major bugfix for cython handling of fractional coordinates wrapping.
* mattmcdermott Bug fix for entry_ID phase diagram plotting bug described in this Issue: 2219
* FCMeng Fix for PWSCF to distinguish same element with different oxidation state, which might have different pseudopotentials.
* gmatteo fix minor bug when reading Structure from a netcdf4 file with hdf5 groups

2022.0.11

Not secure
* New features to handle Grüneisen parameters (JaGeo, ab5424, gpetretto, 2190)
* New option to return SymmetrizedStructure in CifParser (mkhorton, 0d9a455)
* Fix for SubstrateAnalyzer (shyamd, 2198)
* Fix for BandFillingCorrection (kavanase, 2193)

2022.0.10

Not secure
* Add spin-dependent eigenvalue band properties (Andrew-S-Rosen, 2187)
* Bug fix for settings loading (ardunn, 2186)

2022.0.9

Not secure
* Significant new functionality for handling interfaces between structures (shyamd, 2149)
* Add input/output for CREST (arepstein, 2020)
* Add RadialSiteDistortionTransformation (nwinner, 2108)
* Add Q-Chem NBO functionality (samblau, 2174)
* Change hkl annotation format in diffraction plots (flaviu-gostin, 2143)
* Add space group to print output of `SymmetrizedStructure` (CompRhys, 2139)
* Better error handling in QCOutput (rkingsbury, 2147, 2165, 2135)
* Add progress bar for applying compatibility scheme (CompRhys, 2136)
* Allow combining data with multiple molecule IDs in LAMMPS (htz1992213, 2157)
* Update EDIFF in DFPT input set to be consistent with atomate (utf, 2172)

* Change names of high-symmetry paths (munrojm, 2144)
* Change default for filter_solids argument of PourbaixDiagram (rkingsbury, 2177)

* Fix to improve precision in `FermiDos`, NOTE: this can result in significant changes in some instances (nwinner, 2109)
* Fix for handling of Exceptions (kmu, 2150)
* Fix for PourbaixEntry (JosephMontoya-TRI, 2148)
* Fix for loading of settings from file when environment variables also set (ardunn, 2164)
* Fix equation for calculation of k-spacing in SCAN sets, NOTE: this now results in a lower k-point density (ab5424, 2163)
* Fix for parsing of VASP vasprun.xml when ALGO=CHI (KazMorita, 2171)

* Documentation update for MP2020 corrections scheme (rkingsbury, 2141)
* Documentation update for SCAN sets (janosh, 2140)
* Documentation update for using CifWriter (755452800, 2156)

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