Bump pymatgen from 2021.2.8.1 to 2022.0.16

[dependabot[bot]]

Bumps pymatgen from 2021.2.8.1 to 2022.0.16.

Release notes

Sourced from pymatgen's releases.

v2022.0.16

• Fix to allow PhaseDiagram to be JSON serializable with computed data cached (@​mkhorton, #2276)
• Temporarily revert #2239 pending investigation into slow-down in some nearest neighbor finding routines. This does not affect the behavior of any of these classes.

v2022.0.15

Welcome to new contributors @​blokhin, @​pzarabadip, @​ml-evs, @​wuxiaohua1011, @​janssenhenning and @​penicillin0.

A reminder to all new contributors to ensure your information is accurate at https://pymatgen.org/team.html so that you are acknowledged appropriately by filling out the linked form.

• Breaking change in PhaseDiagram serialization which will affect any users of BasePhaseDiagram which has now been removed (@​shyuep, 2b9911d)

• Speed up nearest-neighbor routines & structure graph generation (@​ltalirz, #2239)

• Add two more pre-defined OPTIMADE aliases (@​blokhin, #2242)

• Refactor interface_reactions module, adding support for Plotly (@​mattmcdermott, #2233)

• Update NOMAD access in MPRester (@​wuxiaohua1011, #1958)

• General improvements to Phase Diagram code (@​CompyRhys, #2263, #2264, #2268)

• Improve appearance of periodic table heatmap (@​penicillin0, #2272)

• Small improvements to battery classes (@​jmmshn, #2262)

• Fix for Composition.chemical_system to match expected behaviour for compositions with oxidation states (@​CompRhys, #2249)

• Fix for bad param in OPTIMADE reponse fields (@​ml-evs, #2244)

• Fix for issue in parsing bandOverlaps.lobster file (@​pzarabadip, #2237)

• Fix for Moladaptor (@​orioncohen, #2269)

• Fix for incorrect Potcar hash warnings (@​mkhorton, #2273)

• Type hint and correct documentation of Structure.remove_site_properties (@​kmu, #2256)

• Type hint improvements across pymatgen (@​janosh, #2241, #2247, #2261)

• Add pymatgen-io-fleur addon to addons page (@​janssenhenning, #2232)

v2022.0.14

• Update OPTIMADE interface to allow querying multiple providers (@​mkhorton, #2238)

v2022.0.13

• 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)

v2022.0.12

• @​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

v2022.0.11

• 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)

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2022.0.16

• Fix to allow PhaseDiagram to be JSON serializable with computed data cached (@​mkhorton, #2276)
• Temporarily revert #2239 pending investigation into slow-down in some nearest neighbor finding routines. This does not affect the behavior of any of these classes.

v2022.0.15

Welcome to new contributors @​blokhin, @​pzarabadip, @​ml-evs, @​wuxiaohua1011, @​janssenhenning and @​penicillin0. A reminder to all new contributors to ensure your information is accurate at https://pymatgen.org/team.html so that you are acknowledged appropriately by filling out the linked form.

• Breaking change in PhaseDiagram serialization which will affect any users of BasePhaseDiagram which has now been removed (@​shyuep, 2b9911d)

• Speed up nearest-neighbor routines & structure graph generation (@​ltalirz, #2239)

• Add two more pre-defined OPTIMADE aliases (@​blokhin, #2242)

• Refactor interface_reactions module, adding support for Plotly (@​mattmcdermott, #2233)

• Update NOMAD access in MPRester (@​wuxiaohua1011, #1958)

• General improvements to Phase Diagram code (@​CompyRhys, #2263, #2264, #2268)

• Improve appearance of periodic table heatmap (@​penicillin0, #2272)

• Small improvements to battery classes (@​jmmshn, #2262)

• Fix for Composition.chemical_system to match expected behaviour for compositions with oxidation states (@​CompRhys, #2249)

• Fix for bad param in OPTIMADE reponse fields (@​ml-evs, #2244)

• Fix for issue in parsing bandOverlaps.lobster file (@​pzarabadip, #2237)

• Fix for Moladaptor (@​orioncohen, #2269)

• Fix for incorrect Potcar hash warnings (@​mkhorton, #2273)

• Type hint and correct documentation of Structure.remove_site_properties (@​kmu, #2256)

• Type hint improvements across pymatgen (@​janosh, #2241, #2247, #2261)

• Add pymatgen-io-fleur addon to addons page (@​janssenhenning, #2232)

v2022.0.14

• 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)

v2022.0.13

• 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)

v2022.0.12

... (truncated)

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