ORCA high-throughput pipeline orchestrator
Project description
Calculation
- directory
- scratch_directory
- charge, mult, xyz = a "molecule"?
- keywords, blocks
- overwrite
- cpus, mem_per_cpu_gb
molecule
- charge, mult, xyz
- from_xyz_file(Optional[charge], Optional[mult])
- consume_xyz_files(directory) -> list[Molecule]
Runner
Protocol
- run(input_file)
OrcaRunner
- orca_executable = shutil.which("orca")
Workflow/Pipeline
chain several calculations with different keywords/blocks - propagate the molecule
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