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geem-lab / overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
https://geem-lab.github.io/overreact-guide/
MIT License
48 stars 8 forks source link

chore(deps): bump cclib from 1.8 to 1.8.1 #589

Closed dependabot[bot] closed 3 months ago

dependabot[bot] commented 3 months ago

Bumps cclib from 1.8 to 1.8.1.

Release notes

Sourced from cclib's releases.

cclib-v1.8.1

Summary of changes since last version

  • New parser: xTB
  • Support parsing number of CPUs and memory used for Gaussian, ORCA, and Turbomole
  • New attributes for the NBO parser
  • Tested support for Python 3.8 through 3.11
  • Many developer-facing improvement and several fixes, see changelog for details

cclib-v1.8.1rc2

No release notes provided.

cclib-v1.8.1rc1

No release notes provided.

Commits
  • 07260dd Merge pull request #1387 from berquist/changelog-1.8.1
  • 021c1c3 README for documentation helpers
  • d197c8e Fix Sphinx unformatted text in milestone_issues_and_prs.py helper
  • c5ea231 Update CHANGELOG
  • 529aea2 Merge pull request #1382 from berquist/fix-dependencies
  • 8babb63 move pyquante2 to requirements-dev.txt so at least it can be tracked
  • 150dfcf theochem/iodata is on PyPI with the required minimum version
  • 763c7b3 Merge pull request #1355 from berquist/555-developer-guidelines
  • 4e50439 mocoefs -> mocoeffs
  • 4ae2c59 docs: start section on adding new regression tests
  • Additional commits viewable in compare view


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