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Bump pymatgen from 2022.09.21 to 2022.10.22 #184

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merged 1 commit into from
Oct 27, 2022

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@dependabot dependabot bot commented on behalf of github Oct 27, 2022

Bumps pymatgen from 2022.09.21 to 2022.10.22.

Release notes

Sourced from pymatgen's releases.

v2022.10.22

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

Sourced from pymatgen's changelog.

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.

v2022.7.24.1

  • Implementation changed to allow seamless use of MPRester regardless of whether new or old API key is used.

v2022.7.24

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

v2022.7.19

This will be the final release with the pymatgen.analysis.defects

... (truncated)

Commits
  • 56b8c96 Update docs
  • 441c4d0 Update changelog.
  • c368dcc Merge pull request #2702 from materialsproject/test-load-settings
  • 345534a isolate test_load_settings() from outer env vars
  • f458a15 add pymatgen/core/tests/test_settings.py
  • aaf50b0 unittest2pytest --write --nobackups pymatgen/symmetry
  • 3b160fc Fix _MPResterLegacy tests in pymatgen/ext/tests/test_matproj.py failing due t...
  • aad30d4 Merge pull request #2698 from materialsproject/env-vars-override-pmgrc
  • 564671f _load_pmg_settings look for .pmgrc.yaml in ~/.config first, then in ~
  • 3e54dc9 _load_pmg_settings() make SETTINGS_FILE read op atomic
  • Additional commits viewable in compare view

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@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Oct 27, 2022
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dependabot bot commented on behalf of github Oct 27, 2022

OK, I won't notify you again about this release, but will get in touch when a new version is available. If you'd rather skip all updates until the next major or minor version, let me know by commenting @dependabot ignore this major version or @dependabot ignore this minor version. You can also ignore all major, minor, or patch releases for a dependency by adding an ignore condition with the desired update_types to your config file.

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@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2022.10.22 branch October 27, 2022 19:24
@mattmcdermott mattmcdermott restored the dependabot/pip/pymatgen-2022.10.22 branch October 27, 2022 19:29
@mattmcdermott mattmcdermott reopened this Oct 27, 2022
Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.09.21 to 2022.10.22.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.9.21...v2022.10.22)

---
updated-dependencies:
- dependency-name: pymatgen
  dependency-type: direct:production
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot force-pushed the dependabot/pip/pymatgen-2022.10.22 branch from e1581a9 to fceb204 Compare October 27, 2022 19:34
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Codecov Report

Base: 78.25% // Head: 79.06% // Increases project coverage by +0.80% 🎉

Coverage data is based on head (fceb204) compared to base (0827a9b).
Patch coverage: 83.33% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #184      +/-   ##
==========================================
+ Coverage   78.25%   79.06%   +0.80%     
==========================================
  Files          46       45       -1     
  Lines        3137     3100      -37     
  Branches      578      573       -5     
==========================================
- Hits         2455     2451       -4     
+ Misses        551      522      -29     
+ Partials      131      127       -4     
Impacted Files Coverage Δ
src/rxn_network/network/visualize.py 35.29% <42.85%> (+16.37%) ⬆️
src/rxn_network/network/network.py 85.42% <83.94%> (+3.51%) ⬆️
src/rxn_network/jobs/core.py 89.23% <100.00%> (-0.40%) ⬇️
src/rxn_network/jobs/schema.py 100.00% <100.00%> (ø)
src/rxn_network/network/entry.py 80.76% <100.00%> (+4.68%) ⬆️
src/rxn_network/pathways/plotting.py 98.71% <100.00%> (ø)
src/rxn_network/thermo/chempot_diagram.py 71.42% <100.00%> (ø)

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@mattmcdermott mattmcdermott merged commit afce1fd into main Oct 27, 2022
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2022.10.22 branch October 27, 2022 21:12
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