Assyst nodes #114
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Assyst nodes #114
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liamhuber
reviewed
Dec 3, 2024
| job_name="struct_pyxtal", | ||
| vasp_command="module load vasp; module load intel/19.1.0 impi/2019.6; unset I_MPI_HYDRA_BOOTSTRAP; unset I_MPI_PMI_LIBRARY; mpiexec -n 40 vasp_std", | ||
| ): | ||
| wf.ISIF7_incar_nsw = get_ionic_steps_incar(incar, ionic_steps) |
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I snooped your last commit -- absolutely spot on, can't put an input channel dynamically inside a dict.
An alternative to the custom node here would be an inputs-to-dict transformer. Need to define a new node instance either way, but the advantage to the transformer is you don't also need the new node class. (I'm snooping on mobile, so forgive me if I missed context they makes this comment technically incorrect-- it's anyhow not critical, I just wanted to highlight the alternate route)
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@liamhuber
Initial rough draft in example.py.
lmk if you think there's a better way to do things