Related Issues (20)
- Units of excited state energies HOT 1
- OrcaBaseParser should handle truncated ORCA output gracefully HOT 4
- relaxed_structure StructureData should preserve atom ordering HOT 7
- Determine optimization run from CClib HOT 1
- Support AiiDA 2.0 HOT 5
- Switch setup.json to setup.cfg HOT 2
- Improving tests
- Handle known errors in OrcaBaseWorkchain
- Change exit codes to conform to a convention HOT 1
- Support global %maxcore option in the input file generation HOT 2
- Full TDDFT without TDA fails due to parser error
- Support for Orca 5 HOT 2
- ๐งช Update readme HOT 5
- Automatically serialize inputs with `to_aiida_type`
- Figure out if `extra_input_keywords` serve any purpose
- Increase test coverage HOT 4
- cclib parser fails for unrestricted optimization/frequencies ORCA output HOT 1
- Do not always fetch gbw files to local folder
- aiida-orca version not updated in aiida plugin registry
- Parser fails for output from unrestricted EOM-CCSD
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