Comments (4)
The main reason for this is the cclib parsers.
I need to go through them and see how we can fix this. Certainly something to keep in mind.
from aiida-orca.
Good point. Perhaps adding more parser tests with various orca outputs is the way to go, with the new test suite it should be quite easy to add.
from aiida-orca.
@danielhollas Sure, we can have tests to cover the parser but I am not keen for this.
As discussed before, having cclib
parser here is a short-term solution to have this plugin up and running. I am uneasy keeping it this way.
I am thinking of rewriting the parser to be native here and also more robust. There are so many hard-coded logics in the parsers such as if lines[x:y]
that can easily break the parser if minor changes happen on ORCA
side.
Also, orcaparser
is very lengthy makes it hard to read and follow.
from aiida-orca.
If you want to rewrite the parser, I'd say it's even more important to have the tests, otherwise it's going to be very hard not to break things.
from aiida-orca.
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
- 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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from aiida-orca.