PR #2130@rkingsbury ensures that energy corrections applied to each anion
have unique names (e.g., N vs. Cl vs. Br).
PR #2133@rkingsbury adds support for custom vdW radii to QCInput and
QChemDictSet. These radii are used in the construction of PCM cavities and
when calculating charges.
PR #2123 from @gpetretto fixes bug in get_conventional_standard_structure
method of the SpacegroupAnalyzer for triclinic crystals.
PR #2134 from @ab5424 supports zopen in parsing lammps logs
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
PR #2130@rkingsbury ensures that energy corrections applied to each anion
have unique names (e.g., N vs. Cl vs. Br).
PR #2133@rkingsbury adds support for custom vdW radii to QCInput and
QChemDictSet. These radii are used in the construction of PCM cavities and
when calculating charges.
PR #2123 from @gpetretto fixes bug in get_conventional_standard_structure
method of the SpacegroupAnalyzer for triclinic crystals.
PR #2134 from @ab5424 supports zopen in parsing lammps logs
PR #2132 from @htz1992213 speeds up LammpsData.as_string for
non-hybrid data with large coeff sections and adds as_lammpsdata method to
CombinedData
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 / v2021.3.9
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
template repo <https://github.com/materialsproject/pymatgen-addon-template>_
to help new developers write add-ons for pymatgen! Check out our
:doc:contributing page</contributing> for details.
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dependabot[bot]
commented
3 years ago
Bumps pymatgen from 2021.2.8.1 to 2022.0.8.
Release notes
Sourced from pymatgen's releases.
... (truncated)
Changelog
Sourced from pymatgen's changelog.
... (truncated)
Commits
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@dependabot rebase.Dependabot commands and options
You can trigger Dependabot actions by commenting on this PR: - `@dependabot rebase` will rebase this PR - `@dependabot recreate` will recreate this PR, overwriting any edits that have been made to it - `@dependabot merge` will merge this PR after your CI passes on it - `@dependabot squash and merge` will squash and merge this PR after your CI passes on it - `@dependabot cancel merge` will cancel a previously requested merge and block automerging - `@dependabot reopen` will reopen this PR if it is closed - `@dependabot close` will close this PR and stop Dependabot recreating it. You can achieve the same result by closing it manually