Issues

• tddft.xy (X+Y) typed as 1D list, fails to validate ORCA 6.1.1 TD-DFT JSON (2D array)

  bug
  faccts/opi#300 · Filter by author GianM00 opened on Oct 16, 2026

• EFG tensor parsing fails for atom index 0 (EfgTensor.nuc is StrictPositiveInt)

  bug
  faccts/opi#298 · Filter by author QuentinBind opened on Oct 9, 2026
  1

  

• wrong charge and multiplicity from get_structure upon failure

  bug
  faccts/opi#297 · Filter by author kjh-giesbertz opened on Oct 8, 2026
  1

  

• The is no RunTyp option in BlockMethod

  bug
  faccts/opi#296 · Filter by author kjh-giesbertz opened on Oct 1, 2026
  

• OpenCOSMO-RS tutorial fsolv() issue

  bugdocumentation
  Bug

  faccts/opi#295 · Filter by author timmyte opened on Sep 24, 2026
  

• Error Propagation in OPI

  enhancement
  Feature

  faccts/opi#294 · Filter by author nakul680 opened on Sep 18, 2026
  1

  

• Missing components in Output.get_energies()

  enhancement
  Feature

  faccts/opi#281 · Filter by author kjh-giesbertz opened on Aug 18, 2026 · 3.0.0
  4

  

• Also allow parsing from file with add_arbitrary_string()

  enhancement
  Feature

  faccts/opi#278 · Filter by author timmyte opened on Aug 12, 2026 · 3.0.0
  1

  

• scf_converged is always false for external xtb

  buggood first issue
  Bug

  faccts/opi#270 · Filter by author haneug opened on Jul 29, 2026 · 3.0.0
  2

• Libxc components are reject in the method block

  bug
  faccts/opi#260 · Filter by author kjh-giesbertz opened on Jul 9, 2026 · 3.0.0
  1

  

• Missing ALPB solvation model

  enhancementgood first issue
  faccts/opi#257 · Filter by author haneug opened on Jul 7, 2026 · 3.0.0
  1

  

• External xtb with get_structure is missing charge and multiplicity

  good first issue
  Bug

  faccts/opi#256 · Filter by author haneug opened on Jul 7, 2026 · 3.0.0
  

• Add getter function for normal modes from frequency calculations

  enhancementgood first issue
  Feature

  faccts/opi#250 · Filter by author haneug opened on Jun 8, 2026 · 3.0.0
  1

  

• Additional Error for output.error_message

  enhancement
  Feature

  faccts/opi#242 · Filter by author haneug opened on May 20, 2026 · 3.0.0
  

• Add code coverage analysis

  enhancement
  faccts/opi#232 · Filter by author timmyte opened on Apr 21, 2026
  

• Serialization of ORCA input parameters

  enhancement
  faccts/opi#217 · Filter by author brockdyer03 opened on Mar 12, 2026
  4

  

• Refactor config_dict properties

  enhancementside output
  Feature

  faccts/opi#207 · Filter by author haneug opened on Feb 26, 2026
  2

  

• Run tutorial notebooks as part of the tests

  enhancement
  Feature

  faccts/opi#202 · Filter by author haneug opened on Feb 23, 2026 · 3.0.0
  1

  

• Running Orca MM

  enhancement
  faccts/opi#185 · Filter by author MattBurn opened on Feb 2, 2026 · 3.0.0
  3

  

• Citation getter function

  enhancement
  Feature

  faccts/opi#177 · Filter by author haneug opened on Jan 28, 2026
  1

  

• Add github action: Upload on PyPI

  Task

  faccts/opi#156 · Filter by author timmyte opened on Nov 18, 2025 · 3.0.0
  

• Testsuite Examples: Parallel test execution with pytest-xdist

  Feature

  faccts/opi#144 · Filter by author timmyte opened on Sep 22, 2025
  

• Add support for *int coordinate block

  enhancement
  Feature

  faccts/opi#79 · Filter by author timmyte opened on Jul 21, 2025

• Asynchronous execution

  enhancement
  Feature

  faccts/opi#73 · Filter by author timmyte opened on Jul 17, 2025 · 3.0.0
  

• Add interfaces to ORCA's secondary binaries

  enhancement
  Feature

  faccts/opi#64 · Filter by author timmyte opened on Jul 17, 2025
  1