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ezpzbz
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aiida-orca
AiiDA Plugin for ORCA
MIT License
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Do not fetch GBW file by default
#73
danielhollas
closed
1 year ago
5
New option to store gbw file instead of fetching it by default
#72
danielhollas
opened
1 year ago
7
Parser fails for output from unrestricted EOM-CCSD
#71
danielhollas
opened
1 year ago
0
aiida-orca version not updated in aiida plugin registry
#70
danielhollas
opened
1 year ago
0
Release v0.6.1
#69
danielhollas
closed
1 year ago
1
Do not always fetch gbw files to local folder
#68
danielhollas
opened
1 year ago
0
Fix cclib parser for unrestricted optimization and miniprint
#67
danielhollas
closed
1 year ago
2
cclib parser fails for unrestricted optimization/frequencies ORCA output
#66
danielhollas
closed
1 year ago
1
Add to_aiida_type serializer for calcjob inputs
#65
danielhollas
closed
1 year ago
4
Increase test coverage
#64
danielhollas
opened
1 year ago
4
Figure out if `extra_input_keywords` serve any purpose
#63
danielhollas
opened
1 year ago
0
🚀 Prepared for next release (0.6.0)
#62
ezpzbz
closed
1 year ago
0
Refactor input generation
#61
danielhollas
closed
1 year ago
2
Automatically serialize inputs with `to_aiida_type`
#60
danielhollas
closed
1 year ago
0
🧪 Update readme
#59
ezpzbz
closed
1 year ago
5
Support for Orca 5
#58
awvwgk
closed
1 year ago
2
Relax aiida-core requirements in pyproject.toml to support AiiDA-2.x
#57
danielhollas
closed
1 year ago
0
Cclib parsing and input file generation cleanup
#56
danielhollas
closed
1 year ago
0
CI updates
#55
danielhollas
closed
1 year ago
3
Remove Pymatgen dependency, use ASE to read/write XYZ files
#54
danielhollas
closed
1 year ago
0
Bring back conftest.py for tests in examples/
#53
danielhollas
closed
1 year ago
1
DevOps: Add unit tests for `OrcaBaseParser`
#52
sphuber
closed
1 year ago
4
Add unit testing and fix the CI workflow
#51
sphuber
closed
1 year ago
1
Update mypy version to fix issue with Python 3.10.7
#50
danielhollas
closed
1 year ago
1
Handle unrecoverable errors in OrcaBaseWorkchain
#49
danielhollas
closed
1 year ago
3
Fix: Parser support for full TDDFT
#48
danielhollas
closed
1 year ago
1
Full TDDFT without TDA fails due to parser error
#47
danielhollas
closed
1 year ago
0
Support aiida-2.0
#46
danielhollas
closed
1 year ago
14
Support global %maxcore option in the input file generation
#45
danielhollas
opened
1 year ago
2
Change exit codes to conform to a convention
#44
danielhollas
closed
1 year ago
1
Handle known errors in OrcaBaseWorkchain
#43
danielhollas
closed
1 year ago
0
Check whether calculation finished successfully
#42
danielhollas
closed
1 year ago
3
Add --nproc option to pytest + various fixes in examples
#41
danielhollas
closed
2 years ago
1
Setup
#40
ezpzbz
closed
2 years ago
1
Improving tests
#39
danielhollas
closed
2 years ago
0
Switch setup.json to setup.cfg
#38
danielhollas
closed
2 years ago
2
Cclib orca5
#37
ezpzbz
closed
2 years ago
12
Set minimum cclib version to support ORCA 5.0
#36
danielhollas
closed
2 years ago
8
Support AiiDA 2.0
#35
danielhollas
closed
1 year ago
5
Determine optimization run from CClib
#34
danielhollas
closed
2 years ago
1
relaxed_structure StructureData should preserve atom ordering
#33
danielhollas
closed
1 year ago
7
OrcaBaseParser should handle truncated ORCA output gracefully
#32
danielhollas
closed
2 years ago
4
Fix pymatgen imports
#31
danielhollas
closed
2 years ago
3
Fix actions, add docs, fix input/output defaults.
#30
ezpzbz
closed
3 years ago
1
added default input and output filenames
#29
ezpzbz
closed
3 years ago
2
Units of excited state energies
#28
danielhollas
opened
3 years ago
1
`verdi calcjob inputcat` does not work
#27
danielhollas
closed
3 years ago
4
Support ORCA 5.0
#26
danielhollas
closed
2 years ago
6
Fix GitHub actions
#25
ezpzbz
closed
3 years ago
0
add base workchain
#24
ezpzbz
closed
3 years ago
1
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