Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Bump pymatgen from 2024.7.18 to 2024.11.13 #65

Open
wants to merge 1 commit into
base: main
Choose a base branch
from

Conversation

dependabot[bot]
Copy link

@dependabot dependabot bot commented on behalf of github Nov 14, 2024

Bumps pymatgen from 2024.7.18 to 2024.11.13.

Release notes

Sourced from pymatgen's releases.

v2024.11.13

  • CP2K fixes (@​janosh)
  • Fix borg.hive.SimpleVaspToComputedEntryDrone.assimilate ValueError when core file missing (@​DanielYang59)
  • Revert breaking analysis.local_env default_op_params/cn_opt_params rename (@​DanielYang59)
  • Added new Flag for AutoOxiStateDecorationTransformation (@​jmmshn)
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • Improve element mismatch handling with POTCAR for Poscar.from_file/str (@​DanielYang59)
  • Preprocess Structure Reduction Before Bulk Match (@​lan496)
  • Add min "thickness" check in CifParser to filter invalid structure which leads to infinite loop (@​DanielYang59)

v2024.10.29

  • VaspDir has been renamed and moved to pymatgen.io.common.PMGDir for more general support of all IO classes. Note that this is a backwards incompatible change. It should not affect many users since VaspDir was introduced only in the last one week.
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • VaspDoc.get_incar_tags: Use Mediawiki API (@​yantar92)
  • Fix comment pass in Kpoints constructors (@​DanielYang59)

v2024.10.27

  • Bug fix for parsing of dielectric calculations from vasprun.xml.

v2024.10.25

  • VaspDir now supports nest directories. Also, supports non-object string returns.
  • Bug fix for parsing of BSE vaspruns.xml.

v2024.10.22

  • New pyamtgen.io.vasp.VaspDir class for easy navigation of VASP directories as pymatgen objects.
  • Fix gaussian input parser (@​sio-salt)
  • Fix: preserve site properties over cell transform (@​Lattay)
  • Make Incar keys case insensitive, fix init Incar from dict val processing for str/float/int (@​DanielYang59)
  • Fix: Preserve PBC info in AseAtomsAdaptor (@​jsukpark)
  • Migrate ext.COD from mysql to REST API (@​DanielYang59)
  • Fix: Parsing bugs in io.pwscf.PWInput (@​jsukpark)
  • Fix arg passing in inverse property of SymmOp (@​DanielYang59)
  • Add support for use_structure_charge keyword in FHI-aims input generator (@​ansobolev)
  • Fix: savefig in pmg.cli.plot (@​DanielYang59)
  • Fix: Volumetric data and XDATCAR parsing for monatomic structures (@​esoteric-ephemera)
  • Support to aims format from Structure instance (@​ansobolev)
  • Fix: Bugfix for Ion CO2(aq) reduced formula (@​rkingsbury)
  • Replace deprecated ExpCellFilter with FrechetCellFilter (@​ab5424)

v2024.10.3

v2024.9.17.1

  • Emergency release No. 2 to fix yet another regression in chempot diagram. (Thanks @​yang-ruoxi for fixing.)

... (truncated)

Changelog

Sourced from pymatgen's changelog.

2024.11.13

  • CP2K fixes (@​janosh)
  • Fix borg.hive.SimpleVaspToComputedEntryDrone.assimilate ValueError when core file missing (@​DanielYang59)
  • Revert breaking analysis.local_env default_op_params/cn_opt_params rename (@​DanielYang59)
  • Added new Flag for AutoOxiStateDecorationTransformation (@​jmmshn)
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • Improve element mismatch handling with POTCAR for Poscar.from_file/str (@​DanielYang59)
  • Preprocess Structure Reduction Before Bulk Match (@​lan496)
  • Add min "thickness" check in CifParser to filter invalid structure which leads to infinite loop (@​DanielYang59)

2024.10.29

  • VaspDir has been renamed and moved to pymatgen.io.common.PMGDir for more general support of all IO classes. Note that this is a backwards incompatible change. It should not affect many users since VaspDir was introduced only in the last one week.
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • VaspDoc.get_incar_tags: Use Mediawiki API (@​yantar92)
  • Fix comment pass in Kpoints constructors (@​DanielYang59)

v2024.10.27

  • Bug fix for parsing of dielectric calculations from vasprun.xml.

v2024.10.25

  • VaspDir now supports nested directories. Also, supports returning strings where a parser is not defined.
  • Bug fix for parsing of BSE vaspruns.xml.

v2024.10.21

  • New pyamtgen.io.vasp.VaspDir class for easy navigation of VASP directories as pymatgen objects.
  • Fix gaussian input parser (@​sio-salt)
  • Fix: preserve site properties over cell transform (@​Lattay)
  • Make Incar keys case insensitive, fix init Incar from dict val processing for str/float/int (@​DanielYang59)
  • Fix: Preserve PBC info in AseAtomsAdaptor (@​jsukpark)
  • Migrate ext.COD from mysql to REST API (@​DanielYang59)
  • Fix: Parsing bugs in io.pwscf.PWInput (@​jsukpark)
  • Fix arg passing in inverse property of SymmOp (@​DanielYang59)
  • Add support for use_structure_charge keyword in FHI-aims input generator (@​ansobolev)
  • Fix: savefig in pmg.cli.plot (@​DanielYang59)
  • Fix: Volumetric data and XDATCAR parsing for monatomic structures (@​esoteric-ephemera)
  • Support to aims format from Structure instance (@​ansobolev)
  • Fix: Bugfix for Ion CO2(aq) reduced formula (@​rkingsbury)
  • Replace deprecated ExpCellFilter with FrechetCellFilter (@​ab5424)

v2024.10.3

... (truncated)

Commits
  • aab23ff Update docs
  • 910e037 Merge branch 'master' of github.com:materialsproject/pymatgen
  • 05fcb53 Update changelog.
  • 5049409 Revert breaking analysis.local_env default_op_params/cn_opt_params rename...
  • 08dc6eb is_subgroup() modifications in SpaceGroup and PointGroup (#3941)
  • 704c9c9 Use binary distribution (wheels) to install pymatgen in test suite (#4073)
  • 179cdeb bump monty to use the monty.json import speedup patch, add import time re...
  • 65f52ea Add min "thickness" check in CifParser to filter invalid structure which le...
  • 40100e9 Improve element mismatch handling with POTCAR for Poscar.from_file/str (#4143)
  • cc63b81 Replace hard-coded np.allclose/isclose and math.isclose (for complex expr...
  • Additional commits viewable in compare view

Dependabot compatibility score

You can trigger a rebase of this PR 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 show <dependency name> ignore conditions will show all of the ignore conditions of the specified dependency
  • @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 2024.7.18 to 2024.11.13.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/docs/CHANGES.md)
- [Commits](materialsproject/pymatgen@v2024.7.18...v2024.11.13)

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

Signed-off-by: dependabot[bot] <[email protected]>
Copy link
Author

dependabot bot commented on behalf of github Nov 14, 2024

The following labels could not be found: dependency_updates.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

0 participants