From 852d7d39b97ef227d2fbca85fd1f38e8355bd65e Mon Sep 17 00:00:00 2001 From: t-reents Date: Wed, 3 Jul 2024 17:31:08 +0200 Subject: [PATCH] Simplify `get_builder_from_protocol` in `ProjwfcBandsWorkChain` This commit mainly simplifies the current version of the `get_builder_from_protocol` method in `ProjwfcBandsWorkChain`. Moreover, it adds support for overrides containing standard Python datatypes, e.g. `kpoints_distance` specified as a float`. --- .../workflows/projwfcbands.py | 24 ++++--------------- 1 file changed, 4 insertions(+), 20 deletions(-) diff --git a/src/aiida_wannier90_workflows/workflows/projwfcbands.py b/src/aiida_wannier90_workflows/workflows/projwfcbands.py index 3117321..8d50080 100644 --- a/src/aiida_wannier90_workflows/workflows/projwfcbands.py +++ b/src/aiida_wannier90_workflows/workflows/projwfcbands.py @@ -107,7 +107,6 @@ def get_builder_from_protocol( # pylint: disable=arguments-differ """ from aiida_wannier90_workflows.utils.workflows.builder.submit import ( recursive_merge_builder, - recursive_merge_container, ) type_check(pw_code, (str, int, orm.Code)) @@ -116,13 +115,9 @@ def get_builder_from_protocol( # pylint: disable=arguments-differ type_check(protocol, str, allow_none=True) type_check(overrides, dict, allow_none=True) - # Prepare workchain builder + # # Prepare workchain builder builder = cls.get_builder() - protocol_inputs = cls.get_protocol_inputs( - protocol=protocol, overrides=overrides - ) - projwfc_overrides = None if overrides: projwfc_overrides = overrides.pop("projwfc", None) @@ -137,25 +132,14 @@ def get_builder_from_protocol( # pylint: disable=arguments-differ # By default do not run relax pwbands_builder.pop("relax", None) - inputs = pwbands_builder._inputs(prune=True) # pylint: disable=protected-access projwfc_builder = ProjwfcBaseWorkChain.get_builder_from_protocol( projwfc_code, protocol=protocol, overrides=projwfc_overrides ) + projwfc_builder.pop("clean_workdir", None) - inputs["projwfc"] = projwfc_builder._inputs( # pylint: disable=protected-access - prune=True - ) - inputs["projwfc"].pop("clean_workdir", None) - - # Need to convert `clean_workdir` to `orm.Bool` - if "clean_workdir" in protocol_inputs: - protocol_inputs["clean_workdir"] = orm.Bool( - protocol_inputs["clean_workdir"] - ) - - inputs = recursive_merge_container(inputs, protocol_inputs) - builder = recursive_merge_builder(builder, inputs) + builder.projwfc = projwfc_builder + builder = recursive_merge_builder(builder, pwbands_builder) return builder