Skip to content

Bump pymatgen from 2022.0.17 to 2022.11.7#246

Closed
dependabot[bot] wants to merge 1 commit into
mainfrom
dependabot/pip/pymatgen-2022.11.7
Closed

Bump pymatgen from 2022.0.17 to 2022.11.7#246
dependabot[bot] wants to merge 1 commit into
mainfrom
dependabot/pip/pymatgen-2022.11.7

Conversation

@dependabot

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

Copy link
Copy Markdown
Contributor

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

dependabot Bot commented on behalf of github Jan 16, 2023

Copy link
Copy Markdown
Contributor Author

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.

0 participants