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pyiron / pyiron_nodes

Prototype node library for pyiron_workflows
BSD 3-Clause "New" or "Revised" License
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Update pyiron-atomistics requirement from ~=0.4.17 to ~=0.6.10 #42

Closed dependabot[bot] closed 3 months ago

dependabot[bot] commented 3 months ago

Updates the requirements on pyiron-atomistics to permit the latest version.

Release notes

Sourced from pyiron-atomistics's releases.

pyiron_atomistics-0.6.10

What's Changed

Full Changelog: https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.6.9...pyiron_atomistics-0.6.10

Changelog

Sourced from pyiron-atomistics's changelog.

Unreleased

  • Add ploting functions from pyiron_contrib to StructureContainer (#710)

pyiron_atomistics-0.2.41

  • Symmetrize vectors (#576)
  • Rename unit test workflow (#572)
  • Add cache to StructureStorage.get_elements (#568)
  • Modify where number of bond types is chosen from (#561)
  • dont write kpoints file (#558)
  • replace triu by triu_indices (#539)
  • Dependency updates: #573, #560, #559, #562

pyiron_atomistics-0.2.40

  • Vasp Outcar: elegant split of electronic and ionic steps #556

pyiron_atomistics-0.2.39

  • Add save in ElasticTensor (#551)
  • Raising errors when restart files don't exist (#422)
  • Save more input variables in calc_md (#547)
  • Support cube files without atoms (#526)

pyiron_atomistics-0.2.38

  • Store VASP volumes as numpy arrays (#546)
  • Adjust n_print to be at most max_iter in calc_minimize (#541)
  • Check SPHInX output class format_black integration (#534)
  • Improve Murngahan (#531)
  • Revert "include DataConatiner check" (#533)
  • include DataConatiner check (#514)
  • Dependency updates: #538, #537, #536, #543, #548

pyiron_atomistics-0.2.37

  • Remove _QhullUser import (#527)
  • Add pint as dependency (#529)
  • Some docstrings for phono (#447)
  • Dependency updates: #522, #523, #524

pyiron_atomistics-0.2.36

pyiron_atomistics-0.2.35

  • High index surfaces (#400)

... (truncated)

Commits
  • 114038c Merge pull request #1517 from pyiron/pyiron_base
  • 5c89a73 Merge pull request #1509 from pyiron/content
  • 8cee2b4 Update environment.yml
  • 63c72e3 Update environment-docs.yml
  • 9c6d856 Update environment.yml
  • 0e6a6ea Update pyproject.toml
  • 515b505 Fix NBLOCK parsing in Vasp>=6
  • 40b1a69 Always set retain_charge_density/electrostatic_potential
  • 24710ef Merge pull request #1510 from pyiron/pylammpsmpi
  • 939e7a9 Merge pull request #1511 from pyiron/pre-commit-ci-update-config
  • Additional commits viewable in compare view


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codacy-production[bot] commented 3 months ago

Coverage summary from Codacy

See diff coverage on Codacy

Coverage variation Diff coverage
:white_check_mark: +0.00% (target: -1.00%) :white_check_mark: ∅
Coverage variation details | | Coverable lines | Covered lines | Coverage | | ------------- | ------------- | ------------- | ------------- | | Common ancestor commit (07e2fcee62883539239aea0f8cb68e70aedb60dd) | 1246 | 2 | 0.16% | | | Head commit (08307e59374ca7f4f43c5d19ad0913015f4bb033) | 1246 (+0) | 2 (+0) | 0.16% (**+0.00%**) | **Coverage variation** is the difference between the coverage for the head and common ancestor commits of the pull request branch: ` - `
Diff coverage details | | Coverable lines | Covered lines | Diff coverage | | ------------- | ------------- | ------------- | ------------- | | Pull request (#42) | 0 | 0 | **∅ (not applicable)** | **Diff coverage** is the percentage of lines that are covered by tests out of the coverable lines that the pull request added or modified: `/ * 100%`

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coveralls commented 3 months ago

Pull Request Test Coverage Report for Build 10273895139

Details

Totals Coverage Status
Change from base Build 10273875010: 0.0%
Covered Lines: 2
Relevant Lines: 1246
💛 - Coveralls
dependabot[bot] commented 3 months ago

Superseded by #58.