Comments (2)
As far as I remember from the manual, there are ways to define such inputs consistent with the current implementation. I am against having exceptions in the plugin unless the feature is necessary to have and there is no workaround for it.
Let's have a look @danielhollas at the manual and find a solution. Either way, we can have a note in the documentation if needed (possibly adding an example too).
from aiida-orca.
Back when I was looking into this, the only solution I found was defining maxcore
within each method section (e.g. within the tddft block). This works and it is what I use now in my app. The global option would be more convenient, but it is not currently a big priority for me. I agree that having an exception just for this is not great. Perhaps the memory option could live in the settings
dictionary? In any case, let's leave this open so that we have this issue documented.
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
- 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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from aiida-orca.