Issues
- 0
- 0
- 0
- 1
Change exit codes to conform to a convention
#44 opened by danielhollas - 0
Handle known errors in OrcaBaseWorkchain
#43 opened by danielhollas - 1
- 0
- 4
Increase test coverage
#64 opened by danielhollas - 2
Support for Orca 5
#58 opened by awvwgk - 0
- 5
🧪 Update readme
#59 opened by ezpzbz - 5
Support AiiDA 2.0
#35 opened by danielhollas - 0
- 2
- 7
- 1
Input parameter validation
#4 opened by ezpzbz - 0
Improving tests
#39 opened by danielhollas - 4
- 6
Support ORCA 5.0
#26 opened by danielhollas - 1
Determine optimization run from CClib
#34 opened by danielhollas - 2
Switch setup.json to setup.cfg
#38 opened by danielhollas - 1
Data class for spectra
#22 opened by ezpzbz - 1
Units of excited state energies
#28 opened by danielhollas - 0
Documentation
#7 opened by ezpzbz - 0
Improve GitHub Actions workflow
#15 opened by ezpzbz - 4
`verdi calcjob inputcat` does not work
#27 opened by danielhollas - 0
Implementing workchains
#16 opened by ezpzbz - 1
ASA calculation
#8 opened by ezpzbz - 1
Adding TDDFT example
#17 opened by ezpzbz - 0
- 1
[GitHub Actions] Parallel running of examples
#13 opened by ezpzbz - 0
Convert GBW to WFN
#18 opened by ezpzbz - 1
- 0
Optimized structure retrieve
#11 opened by ezpzbz - 2
[Feature] Restart and retrieve Hessian file
#3 opened by ezpzbz - 1
Calculation type identification during parsing
#2 opened by ezpzbz - 1
Input keywords
#1 opened by ezpzbz