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 2022.0.17 to 2023.3.10 #269

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

Conversation

dependabot[bot]
Copy link
Contributor

@dependabot dependabot bot commented on behalf of github Mar 13, 2023

Bumps pymatgen from 2022.0.17 to 2023.3.10.

Release notes

Sourced from pymatgen's releases.

v2023.3.10

No release notes provided.

v2023.2.28

First release (in a while) with pre-built Linux wheels thanks to @​njzjz! 🎉

What's Changed

Full Changelog: materialsproject/pymatgen@v2023.2.22...v2023.2.28

What's Changed

Full Changelog: materialsproject/pymatgen@v2023.2.22...v2023.2.28

v2023.2.22

What's Changed

Full Changelog: materialsproject/pymatgen@v2023.1.30...v2023.2.22

v2023.1.30

No release notes provided.

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2023.3.10

  • PR #2882 substrate-optimizations for speed up (@​mkhorton)
  • Fix very fragile POTCAR parsing.

v2023.2.28

  • 69a548e210 revert adding ubuntu-latest to release job matrix
  • e63cab3620 add 3.11 to release job python-versions
  • c03dacb94d use cibuildwheel to build linux wheels (#2800)
  • fe2597d92e Merge setup.cfg into pyproject.toml (#2858)
  • 40cbf1d7c4 del class AtomicFile, _maketemp(), ask_yesno() from pymatgen/util/io_utils.py (#2860)
  • 0b16987f2c fix reduced formula in Ion (#2864)

v2023.2.22

  • PR #2848 from @​ml-evs ml-evs/update_optimade_aliases Currently OptimadeRester defaults to an outdated list of OPTIMADE database URLs (several of which fail) and the design of the class is such that refreshing these aliases can only be done post-init which means they will not be used if the user provides their own filtered list of aliases, without doing some extra work. This PR refreshes the vendored list of aliases (which should be much more stable now since their initial addition 2 years ago), and also adds the option to refresh the aliases on initialization of the class. This currently affects the pymatgen OPTIMADE tutorials at https://github.com/Materials-Consortia/optimade-tutorial-exercises.

v2023.1.30

  • PR #2806 from @​samblau qchem
    • Major changes to Q-Chem IO (inputs.py and outputs.py) to accommodate differences and new features in version 6+
    • Additional parsing capabilities for HOMO/LUMO, dipoles, NBO info (hyperbonds and 3C bonds) in outputs.py
    • Utility for processing a parsed binary Hessian scratch file
    • Overdue updates to default values in sets.py and new defaults associated with differences and new features in Q-Chem 6+
  • PR #2814 from @​jmmshn patch_dos

    Added Convenience to obtain the normalized CompleteDos object

    Added tests to make sure calling it multiple time still only gives one result.

v2023.1.20

  • Passthrough kwargs support for Structure.from_file and Structure.from_str
  • Allow the frac_tolerance to be specified for rounding coordinates in CifParser.
  • PR #2803 from @​amkrajewski add_weightbasedfunctions When working with metallic alloys, weight-fraction-based notations such as Ti64 / Ti-6V-4Al or NiTiNOL60 / Ni-40Ti are commonly employed in both industrial specifications and scientific literature. Regardless of the numerous downsides of this situation, including errors in scientific experiments or NLP-parsing when they are mistaken for atomic fractions or chemical formulas, being able to create a Composition object from them (under correct interpretation) would be a useful pymatgen feature.
    • Composition class method to initialize it from a dictionary of weight fractions
    • Composition property giving a dictionary of weight fractions
    • concise tests for the two above were added QChem: translate DMSO name in smd_solvent

v2023.1.9

... (truncated)

Commits
  • 89fc2d6 Update docs
  • 4c544c5 Update docs.
  • 7c7a9fc Update docs
  • e8593e3 Update changelog.
  • e4bde8e Remove all the nasty unicode handling stuff for POTCARs, which is
  • 8f0fa68 Updating Lammps inputs and inputsets/generators to facilitate integration int...
  • 2689557 Update affiliation
  • 7ddd848 Handle serial version of VASP when reading the OUTCAR (#2881)
  • 6656ac4 Reduce cache size for _get_symmetry_dataset
  • 629fb71 Fix ruff E741 ambiguous variable names (#2877)
  • 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 2023.3.10.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.0.17...v2023.3.10)

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

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Mar 13, 2023
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