Batch calculation workchain#10

Merged

BTSpeake merged 9 commits into

BTSpeake:batch_calculation_from_trajectory

Jul 1, 2026

Commits on Jun 30, 2026

Update base CalcJob to handle a TrajectoryData input object
BTSpeake
committed
Add test for TrajectoryData input to base CalcJob
BTSpeake
committed
Update to test_inputs to setup a test for when the input StructureData is atomic (handled slightly differently in base CalcJob)
BTSpeake
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Add test for isolated atomic energy workchain (marked xfail as test container doesn't currently support NWChem which is required)
BTSpeake
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Create a workchain that carries out a given calculation on each structure within a TrajectoryData object
BTSpeake
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Allow BatchProcessWorkChain to accept a dictionary of StructureData objects as an input
BTSpeake
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Update test for BatchProcessWorkChain with StructureData dictionary as input
BTSpeake
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Create test for BatchProcessWorkChain where both "trajectory" and "structures" inputs are specified
BTSpeake
committed

Commits on Jul 1, 2026

Add support for supplying an .xyz based trajectory file to the BatchProcessWorkChain
BTSpeake
committed