Bump pymatgen from 2021.3.9 to 2022.0.7

[dependabot-preview[bot]]

Bumps pymatgen from 2021.3.9 to 2022.0.7.

Release notes

Sourced from pymatgen's releases.

v2022.0.7

• Improved Gaussian Cube I/O (@​nwinner, #2121)
• Updated van der Waals radii (@​rkingsbury, #2122)
• Update MaterialsProject2020Compatibility for multi-anion systems (@​rkingsbury, #2128)
• Fixes and improvements to Q-Chem parsing (@​samblau, #2125)
• Bug fix for isseus with hard-coded path in MaterialsProject2020Compatibility (@​CompRhys, #2124)
• Bug fix for DOS serialization (@​zooks97, #2119)
• Bug fix for XDATCAR lattice parsing (@​nkeilbart, #2115)
• Documentation link fix (@​adam-kerrigan, #2127)

v2022.0.6

• Feature to calculate Selling vectors and distances between Lattices (@​bwjustus, #1888)
• XPS Spectrum class added (@​shyuep, #2110, see galore)
• Updated MaterialsProject2020Compatibility for formation energy correction (@​rkingsbury, #2106)
• Bug fix for detecting broken bonds in slab generation (@​fyalcin, #2015)
• Bug fix for electrodes (@​jmmshn, #2101)
• Documentation improvement for get_conventional_standard_structure (@​tom-wood, #2100)

v2022.0.5

• Bug fix to remove possibility of duplicate edges in StructureGraph (@​mkhorton, #2095)

v2022.0.4

• Element now has ionization_energies, ionization_energy and electron_affinity properties.
• Extensive documentation has been added on pymatgen compatibility and the new namespace architecture! We have also released a

v2022.0.3

• Another bug fix release! Now SETTINGS have been moved to pymatgen.core.

v2022.0.2

• pymatgen, pymatgen.ext, pymatgen.io and pymatgen.analysis are now namespace packages. Note that this does not affect normal usage of pymatgen from v2022.0.0. All imports remain the same. However, it does allow developers

Namespace package version

pymatgen, pymatgen.ext, pymatgen.io and pymatgen.analysis are now namespace packages. Note that this does not affect normal usage of pymatgen from v2022.0.0. All imports remain the same. However, it does allow developers to write "add-ons" to these subpackages. A full documentation with examples and templates is in the works to guide developers on how to write these packages.

Namespace package version

• Remove root-level imports in preparation for a transition to a namespace packaging system for pymatgen.

Changelog

Sourced from pymatgen's changelog.

v2022.0.7

• Improved Gaussian Cube I/O (@​nwinner, #2121)
• Updated van der Waals radii (@​rkingsbury, #2122)
• Update MaterialsProject2020Compatibility for multi-anion systems (@​rkingsbury, #2128)
• Fixes and improvements to Q-Chem parsing (@​samblau, #2125)
• Bug fix for isseus with hard-coded path in MaterialsProject2020Compatibility (@​CompRhys, #2124)
• Bug fix for DOS serialization (@​zooks97, #2119)
• Bug fix for XDATCAR lattice parsing (@​nkeilbart, #2115)
• Documentation link fix (@​adam-kerrigan, #2127)

v2022.0.6

• Feature to calculate Selling vectors and distances between Lattices (@​bwjustus, #1888)
• XPS Spectrum class added (@​shyuep, #2110, see galore)
• Updated MaterialsProject2020Compatibility for formation energy correction (@​rkingsbury, #2106)
• Bug fix for detecting broken bonds in slab generation (@​fyalcin, #2015)
• Bug fix for electrodes (@​jmmshn, #2101)
• Documentation improvement for get_conventional_standard_structure (@​tom-wood, #2100)

v2022.0.5

• Bug fix to remove possibility of duplicate edges in StructureGraph (@​mkhorton, #2095)

Commits

• 2cb97fa Update changelog
• 4a0441e Set version
• adb541c Merge pull request #2125 from samblau/qchem
• 7ab93bd Merge pull request #2124 from CompRhys/master
• 0ab0a8b Merge pull request #2128 from rkingsbury/default_mp2020
• faed4ef add auto oxi_state detection in MP2020 compat
• c038804 update correction values
• af726e3 Update docs.
• af9c2f5 Merge pull request #2127 from adam-kerrigan/doc_conf
• e2158fc change the relative location of the filename for source code lookup
• Additional commits viewable in compare view

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[dependabot-preview[bot]]

Superseded by #7.