search

hackingmaterials / automatminer

An automatic engine for predicting materials properties.
Other
135 stars 50 forks source link

Bump pymatgen from 2020.01.28 to 2022.0.8 #391

Closed dependabot-preview[bot] closed 3 years ago

dependabot-preview[bot] commented 3 years ago

Bumps pymatgen from 2020.01.28 to 2022.0.8.

Release notes

Sourced from pymatgen's releases.

v2022.0.8

  • 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

v2022.0.7

v2022.0.6

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

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2022.0.8

  • 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
  • PR #2129 from @​richardtran415 improves analysis of surface symmetry of slabs.
  • PR #2117 from @​nwinner contains bug fixes for bader caller.

v2022.0.7

v2022.0.6

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 to help new developers write add-ons for pymatgen! Check out our contributing page</contributing> for details.

v2022.0.3

  • Another bug fix release! Now SETTINGS have been moved to pymatgen.core.

v2022.0.2 (Yanked)

... (truncated)

Commits


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) - `@dependabot use these labels` will set the current labels as the default for future PRs for this repo and language - `@dependabot use these reviewers` will set the current reviewers as the default for future PRs for this repo and language - `@dependabot use these assignees` will set the current assignees as the default for future PRs for this repo and language - `@dependabot use this milestone` will set the current milestone as the default for future PRs for this repo and language - `@dependabot badge me` will comment on this PR with code to add a "Dependabot enabled" badge to your readme Additionally, you can set the following in your Dependabot [dashboard](https://app.dependabot.com): - Update frequency (including time of day and day of week) - Pull request limits (per update run and/or open at any time) - Automerge options (never/patch/minor, and dev/runtime dependencies) - Out-of-range updates (receive only lockfile updates, if desired) - Security updates (receive only security updates, if desired)
dependabot-preview[bot] commented 3 years ago

Superseded by #396.