Batch calculation workchain#10
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…a is atomic (handled slightly differently in base CalcJob)
…ontainer doesn't currently support NWChem which is required)
…ture within a TrajectoryData object
…bjects as an input
…ructures" inputs are specified
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Create a WorkChain that will take either a TrajectoryData or a series of StructureData or SinglefileData objects and run ChemShell calculations on all detected individual structures with the same calculation parameter inputs.