High throughput wc #147
High throughput wc #147
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UPDATES The high throughput |
| return wg | ||
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| def HTSWorkGraph(folder_path: Path, inputs: dict) -> WorkGraph: |
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Probably should be create_hts_workgraph or something else more in the style of a function name?
Also, is this specific to running geomopt, or can it be generalised to other calculations? Assuming it's specific, which I think it is, it's quite confusing.
| wg = WorkGraph("hts_workflow") | ||
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| wg.add_task( | ||
| run_opt_calc, name="opt_task", folder=folder_path, janus_opt_inputs=inputs |
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Could this be generalised to take an arbitrary task using one of the function's parameters, so it wouldn't have to be hardcoded?
| folder_path = Path("/home/federica/aiida-mlip/tests/workflows/structures/") | ||
| inputs = { | ||
| "model": ModelData.from_local( | ||
| "/home/federica/aiida-mlip/tests/data/input_files/mace/mace_mp_small.model", | ||
| architecture="mace_mp", |
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Paths should be generalised
| @@ -30,7 +30,8 @@ python = "^3.9" | |||
| aiida-core = "^2.6" | |||
| ase = "^3.23.0" | |||
| voluptuous = "^0.14" | |||
| janus-core = "^v0.6.0b0" | |||
| janus-core = "^v0.6.3b0" | |||
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Might need to pin or check compatibility with newer versions
| # AT THE MOMENT WE ONLY CHECK THE PROCESS IS CREATED AT LEAST, | ||
| # WHEN WE FIX THE SUBMISSION THIS NEEDS TO BE CHANGED | ||
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| assert wg.state == "CREATED" | ||
| # wg_node = load_node(wg.pk) | ||
| # assert isinstance(wg_node.outputs.opt_structures.h2o, StructureData) |
| "code": janus_code, | ||
| } | ||
| wg = HTSWorkGraph(folder_path=structure_folder2, inputs=inputs) | ||
| wg.wait(15) |
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Are there nicer ways of doing this?
Still very messy, just making the PR so we can actually see the code when discussing.
Ignore the comments in the model file, will remove and use them to fix other issues.
I made a
WorkChainfor submitting high-throughput screening, but I am facing the problems described in #146I also added the submission script for submitting the actual
Workchain(in examples/workflows)And a script to run high-throughput screening without writing a
WorkChain. We might end up only keeping this? Depending on discussion on how to implement some things