All pull requests

Pull requests

• fix: fixed parsing xTB oritals when partial occupancies are provided

  xTB
  #1931·oliver-s-lee opened Oct 11, 2026Contributor·

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  3

• Update pre-commit hook tombi-toml/tombi-pre-commit to v1.8.1

  dependenciespre-commit
  #1929·renovate[bot] opened Oct 10, 2026Bot·1 task·

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• Update dependency python to 3.15.*

  dependencies
  #1928·renovate[bot] opened Oct 10, 2026Bot·1 task·

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• Handle embedded PySCF basis sets in cclib2pyscf metadata

  #1927·barlowa124 opened Oct 9, 2026·

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  1

• Update actions/upload-artifact digest to cf430e0

  dependenciesgithub_actions
  #1926·renovate[bot] opened Oct 7, 2026Bot·1 task·

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• Update actions/download-artifact digest to 9000827

  dependenciesgithub_actions
  #1925·renovate[bot] opened Oct 7, 2026Bot·1 task·

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• ccget: add --version flag

  #1924·elementeproductions-code opened Oct 7, 2026·

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  1

• fix: fix for PySCF erroneously setting success to True in a TD calc using a non-converged wavefunction

  #1923·oliver-s-lee opened Oct 7, 2026Contributor·

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  1

• Update dependency ubuntu to v26

  dependenciesgithub_actions
  #1908·renovate[bot] opened Sep 18, 2026Bot·1 task·

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• Update pre-commit hook zizmorcore/zizmor-pre-commit to v1.30.1

  dependenciespre-commit
  #1903·renovate[bot] opened Aug 30, 2026Bot·1 task·

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  1

  

• ORCA - add some test files for 6.1

  #1902·ATenderholt opened Aug 29, 2026Contributor·

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  1

• Update changelog for 1.9

  docsmaintenance
  #1899·berquist opened Aug 22, 2026Member·

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  · v1.9
  1

• Adding Q-Chem 7 sample outputs and Q-Chem NBO samples

  QChemtests
  #1881·shannonhouck opened Jul 29, 2026·

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  · v1.9.1
  3

• Update pre-commit hook astral-sh/ruff-pre-commit to v0.17.0

  dependenciespre-commit
  #1868·renovate[bot] opened Jul 23, 2026Bot·1 task·

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  · v1.9.1
  1

  

• V2 scripts and IO

  #1857·shivupa opened Jul 15, 2026Member·

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  · v2.0a2
  16

• Fixes and additions for xTB

  bugparsersxTB
  #1847·oliver-s-lee opened Jun 30, 2026Contributor·

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  · v1.9.1
  6

• Lock file maintenance

  dependenciesnixpython
  #1739·renovate[bot] opened Feb 16, 2026Bot·1 task·

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• V2 pint unit management

  #1684·amandadumi opened Oct 15, 2025Member·

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  13

• QChem: parse the ALMO-CIS section for excitation quantities

  QChemregression
  #1631·berquist opened Jul 6, 2025Member·

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  · v1.9.1
  1

  3

• Attempt to automatically generate tree for parsed data

  #1446·berquist opened Jun 24, 2024Member·5 tasks·

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  · v2.0a2
  1

• allow assigned occupancy to be skipped if present

  GAMESSregression
  #1308·amandadumi opened Nov 25, 2023Member·

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  · v2.0
  9

• added attribute nfrozenatom and altered disps loop to only loop over …

  featureGaussianparsers
  #1286·hklem opened Oct 10, 2023·

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  · v2.0
  9

• Gaussian new attributes and metadata

  Gaussian
  #1269·jvalegre opened Aug 31, 2023·

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  · v2.0
  153

  

• NWChem new attributes/metadata

  NWChemparsers
  #1215·amandadumi opened Jun 22, 2023Member·3 of 4 tasks·

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  · v2.0
  29

  

• Add an initial bridge from ccdata to rdkit Mol objects

  bridge
  #1205·ghutchis opened May 16, 2023Contributor·

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  · v2.0
  1

  10