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Changing to the new base name in qe plugin #1442

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Changing to the new base name in qe plugin #1442

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88bc0cc
Changing to the new base name in qe plugin
AndresOrtegaGuerrero Dec 2, 2025
b517ed2
Update tests
AndresOrtegaGuerrero Dec 2, 2025
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2 changes: 1 addition & 1 deletion src/aiidalab_qe/app/result/components/viewer/structure/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -33,7 +33,7 @@ def include(self):
def is_relaxed(self):
if "relax" not in self.properties:
return False
parameters = self.inputs.relax.base.pw.parameters.get_dict()
parameters = self.inputs.relax.base_relax.pw.parameters.get_dict()
return "relax" in parameters["CONTROL"]["calculation"]

def update(self):
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6 changes: 3 additions & 3 deletions src/aiidalab_qe/app/submission/model.py
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Expand Up @@ -229,7 +229,7 @@ def _create_builder(self, parameters) -> ProcessBuilderNamespace:

codes = parameters["codes"]["global"]["codes"]
if "relax" in builder:
builder.relax.base.pw.metadata.options.resources = {
builder.relax.base_relax.pw.metadata.options.resources = {
"num_machines": codes.get("quantumespresso__pw")["nodes"],
"num_mpiprocs_per_machine": codes.get("quantumespresso__pw")[
"ntasks_per_node"
Expand All @@ -239,9 +239,9 @@ def _create_builder(self, parameters) -> ProcessBuilderNamespace:
],
}
mws = codes.get("quantumespresso__pw")["max_wallclock_seconds"]
builder.relax.base.pw.metadata.options["max_wallclock_seconds"] = mws
builder.relax.base_relax.pw.metadata.options["max_wallclock_seconds"] = mws
parallelization = codes["quantumespresso__pw"]["parallelization"]
builder.relax.base.pw.parallelization = orm.Dict(dict=parallelization)
builder.relax.base_relax.pw.parallelization = orm.Dict(dict=parallelization)

return builder

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2 changes: 1 addition & 1 deletion src/aiidalab_qe/workflows/__init__.py
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Expand Up @@ -201,7 +201,7 @@ def get_builder_from_protocol(
overrides=relax_overrides,
**kwargs,
)
enable_pencil_decomposition(relax_builder.base.pw)
enable_pencil_decomposition(relax_builder.base_relax.pw)
# pop the inputs that are excluded from the expose_inputs
relax_builder.pop("structure", None)
relax_builder.pop("clean_workdir", None)
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6 changes: 3 additions & 3 deletions tests/test_submit_qe_workchain.py
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Expand Up @@ -102,11 +102,11 @@ def test_create_builder_advanced_settings(

# check if the AiiDA nodes are passed to the plugins instead of copied, take psuedos as an example
assert (
builder.relax.base.pw.pseudos["Si"].uuid
builder.relax.base_relax.pw.pseudos["Si"].uuid
== builder.bands.bands.scf.pw.pseudos["Si"].uuid
)
assert (
builder.relax.base.pw.pseudos["Si"].uuid
builder.relax.base_relax.pw.pseudos["Si"].uuid
== builder.pdos.scf.pw.pseudos["Si"].uuid
)

Expand All @@ -115,7 +115,7 @@ def test_create_builder_advanced_settings(

# test tot_charge is updated in the three steps
for parameters in [
got["relax"]["base"],
got["relax"]["base_relax"],
got["bands"]["bands"]["scf"],
got["pdos"]["scf"],
got["pdos"]["nscf"],
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