Issues

• NWChem: ValueError: too many values to unpack on a basis summary with a multi-word description

  cclib/cclib#1930 · Filter by author IvanGrigin opened on Oct 11, 2026

• New parser request: ORCA *.property.txt

  featureORCAparsers
  cclib/cclib#1916 · Filter by author berquist opened on Sep 29, 2026 · v2.0

• Support reading zstd-compressed files

  good-first-issueimprovement
  cclib/cclib#1912 · Filter by author berquist opened on Sep 23, 2026 · v1.9.1
  1

• Add CLI flag for printing version

  good-first-issueimprovement
  cclib/cclib#1910 · Filter by author berquist opened on Sep 21, 2026 · v1.9.1
  1

• Proposal: optional Mojo-accelerated backend for cclib.method.volume (72× vs pyquante2, correctness-gated)

  cclib/cclib#1909 · Filter by author 0xamlab opened on Sep 19, 2026

• For parsing the molden file from cp2k

  featureioMolden
  cclib/cclib#1898 · Filter by author garrettwx opened on Aug 21, 2026 · v2.0
  1

• Finish TREXIO bridge and add tests

  bridgetests
  cclib/cclib#1887 · Filter by author berquist opened on Jul 30, 2026 · v1.9.1

• Can't handle PySCF custom basis sets in cclib.bridge.cclib2pyscf.makecclib

  bugPySCF
  cclib/cclib#1851 · Filter by author oliver-s-lee opened on Jul 9, 2026 · v1.9.1
  

• Release v1.9

  maintenance
  cclib/cclib#1832 · Filter by author berquist opened on Jun 19, 2026 · v1.9
  4

  

• Allow running generate_coverage.py in parallel

  continuous-integrationimprovement
  cclib/cclib#1806 · Filter by author berquist opened on Jun 13, 2026 · v2.0a2
  1

• Develop policy for AI/LLM contributions

  docs
  cclib/cclib#1749 · Filter by author berquist opened on Mar 7, 2026 · v1.9.1
  7

  

• Standardize on MissingAttributeError

  good-first-issuemaintenance
  cclib/cclib#1746 · Filter by author berquist opened on Mar 6, 2026 · v1.9.1
  3

• Issue parser ORCA 6.1

  bugORCA
  cclib/cclib#1728 · Filter by author HugoGdr opened on Jan 6, 2026 · v1.9.1
  2

  

• Version 2 Idea: Structured data -> ccCollection objects directly

  cclib/cclib#1683 · Filter by author shivupa opened on Oct 15, 2025 · v2.0

• parsing error (cclib version 2.0a1) of Gaussian 16 output file

  Gaussian
  cclib/cclib#1634 · Filter by author gjuhasz opened on Jul 7, 2025 · v2.0
  1

• Q-Chem: cannot parse ALMO-CIS output

  QChemregression
  cclib/cclib#1630 · Filter by author berquist opened on Jul 6, 2025 · v1.9.1
  

• Add MOPAC 23 unit test data files

  good-first-issueMopactests
  cclib/cclib#1623 · Filter by author berquist opened on Jun 22, 2025 · v1.9.1
  1

• Any plan for ORCA Hessian parser?

  featuregood-first-issueORCAparsers
  cclib/cclib#1620 · Filter by author Dreamingnoisy opened on Jun 20, 2025 · v2.0
  6

• Feature Request: Add parsing capabilities for ORCA compound jobs

  ORCA
  cclib/cclib#1618 · Filter by author spackman opened on Jun 17, 2025 · v2.0
  2

• Gaussian16.A.03 single-point E UCCSD(T,full) parsing

  Gaussianregression
  cclib/cclib#1615 · Filter by author PolyachenkoYA opened on Jun 7, 2025 · v2.0
  2

• Single pip install command including URL-based requirements

  improvementmaintenance
  cclib/cclib#1571 · Filter by author berquist opened on Apr 13, 2025 · v1.9.1
  2

  

• Dependency Dashboard

  cclib/cclib#1538 · Filter by author renovate opened on Feb 17, 2025

• GenericTDunTest doesn't test unrestricted excited state outputs

  bugtests
  cclib/cclib#1533 · Filter by author berquist opened on Feb 16, 2025 · v1.9.1

• New bridge request: Electronic Structure Common Data Format

  bridgefeature
  cclib/cclib#1476 · Filter by author berquist opened on Aug 31, 2024 · v2.0

• versioningit pain

  maintenance
  cclib/cclib#1460 · Filter by author berquist opened on Jul 25, 2024 · v2.0a2
  1