Skip to content

Conversation

@dependabot
Copy link
Contributor

@dependabot dependabot bot commented on behalf of github Nov 14, 2022

Bumps pymatgen from 2022.0.17 to 2022.11.7.

Release notes

Sourced from pymatgen's releases.

v2022.11.7

What's Changed

New Contributors

Full Changelog: materialsproject/pymatgen@v2022.11.1...v2022.11.7

v2022.11.1

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @​yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

v2022.10.22

  • Allow env settings to override .pmgrc.yaml (@​janosh)
  • Add EntryLike type (@​janosh)
  • Update spglib to 2.0+.

v2022.9.21

v2022.9.8

  • @​janosh Add AirssProvider.as_dict
  • @​gpetretto Outcar parsing optimization.
  • @​ScottNotFound Adds res file io to handle results from airss searches
  • @​janosh Fixes the AttributeError currently raised when passing disordered structures to methods like get_cn() and get_bonded_structure() of CrystalNN and other NearNeighbors subclasses.

v2022.8.23

  • Structure Graphs from Lobster Data (@​JaGeo)

v2022.7.25

No release notes provided.

v2022.7.24.1

  • Initial implementation of an MPRester2 with new API support. Basic functionality for now.

Note that a further announcement will be made about the future of MPRester. Until then, users of MPRester are advised to consult the Materials Project documentation: https://docs.materialsproject.org/downloading-data/differences-between-new-and-legacy-api

v2022.7.24

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2022.11.7

  • PR #2724 from @​janosh: raise ValueError in SpacegroupAnalyzer.get_symmetrized_structure() if spglib returns no symmetries
  • PR #2720 by @​utf: Fix tensor mapping
  • PR #2562 from @​sudarshanv01: In case the Fock-matrix and eigenvalues are requested by the user (though the flags scf_final_print or scf_print), outputs.py now allows parsing both these quantities.

v2022.11.1

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @​yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

v2022.10.22

  • Allow env settings to override .pmgrc.yaml (@​janosh)
  • Add EntryLike type (@​janosh)
  • Update spglib to 2.0+.
  • @​cnncnnzh Method to plot the atom-resolved phonon band structures.
  • @​jmmshn More Flexible reproduction of VASP's optical code
  • @​Ameyanagi Fix the sorting of the FEFF IO module to create ATOMS input.
  • @​JaGeo Extend the ThermalDisplacementMatrices class to read cif files in P1 format.
  • @​rkingsbury Changes to FEFF I/O to support the use of non-periodic input structures.
  • @​jmmshn Merge Waverder and Wavederf
  • @​jmmshn Set the structure_charge while parsing Potcar

v2022.9.21

v2022.9.8

  • @​janosh Add AirssProvider.as_dict
  • @​gpetretto Outcar parsing optimization.
  • @​ScottNotFound Adds res file io to handle results from airss searches
  • @​janosh Fixes the AttributeError currently raised when passing disordered structures to methods like get_cn() and get_bonded_structure() of CrystalNN and other NearNeighbors subclasses.
  • @​naik-aakash Added new option standard_with_comp_range for generating lobsterin files using vasp

v2022.8.23

  • Structure Graphs from Lobster Data (@​JaGeo)
  • Added 'get_orbit_and_generators'-method to SpaceGroup class (@​nheinsdorf)
  • Class to handle Thermal displacements matrices (@​JaGeo)
  • Change default number of significant digits to write VASP POSCAR (@​henriquemiranda)
  • Misc bug fixes.

v2022.7.25

  • Implemented sufficient methods for new MPRester to cover about 70-80% of common use cases.

... (truncated)

Commits
  • 6b520e3 Do not introduce zero magmoms in SpacegroupAnalyzer (#2727)
  • c70a590 Merge pull request #2728 from materialsproject/fix-release-wf
  • 32068db fix test_entry_like() not including all subclasses
  • 205ea3e pin up spglib>=2.0.2 to fix CI segfault
  • 31b4191 fix copy-paste error continue-on-error: true in test.yml's pytest step
  • fee74a3 remove deprecated setup_requires from setup.py
  • 33bb516 merge .github/workflows/release.yml into test.yml
  • d17a0f4 VaspInputSet couldn't write cif structures (#2721)
  • c7fe7f5 Release v2022.11.7 (#2726)
  • ffbebce Merge pull request #2724 from materialsproject/gh-2723
  • Additional commits viewable in compare view

Dependabot compatibility score

Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting @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
  • @dependabot ignore this major version will close this PR and stop Dependabot creating any more for this major version (unless you reopen the PR or upgrade to it yourself)
  • @dependabot ignore this minor version will close this PR and stop Dependabot creating any more for this minor version (unless you reopen the PR or upgrade to it yourself)
  • @dependabot ignore this dependency will close this PR and stop Dependabot creating any more for this dependency (unless you reopen the PR or upgrade to it yourself)

Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.0.17 to 2022.11.7.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.0.17...v2022.11.7)

---
updated-dependencies:
- dependency-name: pymatgen
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Nov 14, 2022
@dependabot @github
Copy link
Contributor Author

dependabot bot commented on behalf of github Jan 16, 2023

Superseded by #253.

@dependabot dependabot bot closed this Jan 16, 2023
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2022.11.7 branch January 16, 2023 09:01
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

dependencies Pull requests that update a dependency file

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant