Comments (3)
I like this idea in principle. One thing to keep in mind is that we have to parse those dictionaries also on workflow load, which could pose a challenge.
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@mbercx Is this in principle possible?
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Sure, this is possible, since the get_builder_from_protocol()
method accepts an overrides
input argument. I'd suggest a YAML format, I also use this for defining my overrides since you can pass the Path
directly to the overrides
input.
It might be a bit challenging for a user to figure out the correct structure of this YAML. We could already provide a basic structure with some null
values, that we can pop
after loading the YAML file (and then pass is to the overrides
input).
Not sure if this should be a priority for the next milestone though. I think integrating the PdosWorkChain
and Dou's bandsplot widget is more valuable.
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Related Issues (20)
- Codes are not automatically selected
- udpate page footer HOT 1
- Controlling the walltime of calculations HOT 3
- HubbardStructureData arent reachable in the AiiDA database widget
- Make the job list page pretty
- crash when select a new structure after confirmed step1
- New release fail the docker stack test on arm64, something wrong with pip install pymatgen HOT 5
- Improve code setup HOT 1
- Job List not displaying, Checkbox instance expected a unicode string, not the float nan HOT 3
- Issue in optimade provider selection
- Exclude all other plugins when select the HP plugin
- Include Bands projections
- Handling Molecules HOT 3
- Docker image for fast launch
- Time report for each sub WorkChain HOT 1
- Time estimation to run a given simulation HOT 1
- Automatic parallelization settings
- Adding more QE codes into the default stored ones HOT 1
- Plugin list should install external as pip install --user
- External plugin (aiidalab qe vibroscopy) cant be install in ARM64 HOT 13
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