Workflow steps

  • The steps use filesystem artifacts to determine completion.

  • Steps are fail-fast: they terminate execution on critical failures.

  • The same step implementation may be reused by multiple workflows.

Base interface

class workflows.steps.Step(config)

Bases: ABC

Minimal step interface: not_finished + run, bound to a config.

abstract not_finished() → bool
abstract run() → None

Steps

class workflows.steps.GenerateStructuresStep(config)

Generate hypothetical structures in parallel (chunked).

Submits parsl_tasks.gen_structures.gen_structures() for each chunk i ∈ [1, n_chunks] where n_chunks = config[CK.GEN_STRUCTURES_NNODES], and waits for completion.

not_finished() → bool
run() → None
class workflows.steps.CgcnnStep(config)

Predicts formation energy with CGCNN for the candidates.

Submits parsl_tasks.cgcnn.cgcnn_prediction() for each chunk i ∈ [1, n_chunks] where n_chunks = config[CK.GEN_STRUCTURES_NNODES]. Merges work_dir/test_results_*.csv into work_dir/test_results.csv, then deletes the shard files.

not_finished() → bool
run() → None
class workflows.steps.SelectStructuresStep(config, out_dir, min_total=1000, max_total=4000)

Filter, deduplicate, and select candidate structures.

Runs parsl_tasks.select_structures.select_structures() to produce {work_dir}/new/POSCAR_{i} and {work_dir}/new/id_prop.csv.

not_finished() → bool
run() → None
class workflows.steps.MLIPRelaxationStep(config)

Relax selected structures with an MLIP and write per-structure energies.

not_finished() → bool
run() → None
class workflows.steps.EhullMLParallel(config)

Compute ML-based hull quantities in parallel and write the hull output.

not_finished() → bool
run() → None
class workflows.steps.VaspCalculationsStep(config, run_mlip_post_processing: bool = False)

Run two-stage VASP calculations for all selected structures and log outcomes.

Launches parsl_tasks.dft_optimization.run_vasp_calc() for each ID in {config[CK.VASP_ID_STRUCT_LIST]}. Writes a CSV of per-ID results to {config[CK.VASP_WORK_DIR]}/{config[CK.OUTPUT_FILE]}.

not_finished() → bool
run() → None
class workflows.steps.PostProcessingStep(config, get_hull: bool = True)

Compute Ehull, color the convex hull, and collect promising candidates.

Requires a 3- or 4-element system. Runs tools.post_processing.get_vasp_hull(), parsl_tasks.ehull.calculate_ehul() and parsl_tasks.convex_hull.convex_hull_color().

not_finished() → bool
run() → None

Workflows

MLIP based

  1. workflows.steps.GenerateStructuresStep

  2. workflows.steps.CgcnnStep

  3. workflows.steps.SelectStructuresStep

  4. workflows.steps.MLIPRelaxationStep

  5. workflows.steps.EhullMLParallel

  6. workflows.steps.VaspCalculationsStep

  7. workflows.steps.PostProcessingStep

VASP based

  1. workflows.steps.GenerateStructuresStep

  2. workflows.steps.CgcnnStep

  3. workflows.steps.SelectStructuresStep

  4. workflows.steps.VaspCalculationsStep

  5. workflows.steps.PostProcessingStep