CLF-Ultra geometry optimisation workchain#9

Merged

BTSpeake merged 35 commits into

BTSpeake:clf-ultra_geom_opt_workchain

Jun 24, 2026

Commits on May 19, 2026

Add output fields to the base calculation for storing the (optional) trajectory files produced during geometry optimisation
BTSpeake
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Fix for string formatting in base calculation
BTSpeake
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Add labels and descriptions to output nodes
BTSpeake
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Correctly add 'save_path' as a valid optimisation parameter
BTSpeake
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Correct names for trajectory path files
BTSpeake
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Create outline for clf workchain
BTSpeake
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Fix for correct return of trajectory path outputs when 'save_path' option used in optimisation_parameters
BTSpeake
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Optionally port command line parameters for mpi running with the chemsh wrapper script (instead of the chemsh.x binary)
BTSpeake
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Create calc job that runs a python script to split ChemShell path files into individual extXYZ files for each step in the path
BTSpeake
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Add exit code for when no trajectory files have been produced
BTSpeake
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Update basic workflow outline to include a call to aiida-mlip for single point calculation example
BTSpeake
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Commits on May 20, 2026

Update split_trajectory job to correctly generate required inputs for janus mlip training input (still WIP)
BTSpeake
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Commits on May 21, 2026

Add the energy of each step in an optimisation as a result of the base optimisation CalcJob
BTSpeake
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Commits on May 26, 2026

Add default labelling of subprocesses in a geometry optimisation workflow
BTSpeake
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Commits on Jun 11, 2026

Enable fine-tuning of MLIP model as additional step to an optimisation workflow
BTSpeake
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Commits on Jun 17, 2026

Create a workchain for extracting and calculating isolated atomic energies from a given structure input
BTSpeake
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Commits on Jun 18, 2026

Commits on Jun 24, 2026