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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 1.7.2 to 1.8 #491

Closed dependabot[bot] closed 9 months ago

dependabot[bot] commented 9 months ago

Bumps cclib from 1.7.2 to 1.8.

Release notes

Sourced from cclib's releases.

cclib-v1.8

Summary of changes since last version

  • [GSoC 2023] New language bindings: Julia (https://github.com/cclib/Cclib.jl)
  • [GSoC 2023] New parsers: GAMESS *.dat and NBO
  • New attributes: nmrcouplingtensors for NMR spin-spin couplings, rotconsts for rotational constants
  • New method: compute CM5 charges
  • Added metadata support for solvent parameters and excited state methods
  • Expanded attributes supported for MOLDEN writer
  • Many additional improvements and fixes, see changelog for details
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