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Set relax type none and no properites to run SCF only #274

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merged 5 commits into from
Nov 16, 2022
Merged

Set relax type none and no properites to run SCF only #274

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b9b55ed
Only SCF with relaxType -> None
unkcpz Sep 1, 2022
518abc5
SCF only process info to workchain inspect
unkcpz Sep 1, 2022
ac0b3cd
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 1, 2022
792317e
r-xing
unkcpz Nov 7, 2022
8b2daf3
report.py -re: xing
unkcpz Nov 14, 2022
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24 changes: 16 additions & 8 deletions aiidalab_qe/process.py
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Original file line number Diff line number Diff line change
Expand Up @@ -82,23 +82,31 @@ def find_work_chains(cls):
)

for process in projected[1:]:
pk = process[0]
formula = load_node(pk).inputs.structure.get_formula()
if "relax" in load_node(pk).inputs:
relax_info = "structure is relaxed"
else:
relax_info = "structure is not relaxed"
workchain = load_node(process[0])
formula = workchain.inputs.structure.get_formula()

properties = []
if "pdos" in load_node(pk).inputs:
if "pdos" in workchain.inputs:
properties.append("pdos")
if "bands" in load_node(pk).inputs:
if "bands" in workchain.inputs:
properties.append("bands")

if "relax" in workchain.inputs:
builder_parameters = workchain.get_extra("builder_parameters", {})
relax_type = builder_parameters.get("relax_type")

if relax_type != "none":
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Why is "none", not None or "None". Please make sure "none" is correct.

If it is correct, we need to change it to a more standard way, e.g. None

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relax_type is a parameter read from widget.

        # RelaxType: degrees of freedom in geometry optimization
        self.relax_type = ipw.ToggleButtons(
            options=[
                ("Structure as is", "none"),
                ("Atomic positions", "positions"),
                ("Full geometry", "positions_cell"),
            ],
            value="positions_cell",
        )

The string type is used to distinguish the None in purpose.

relax_info = "structure is not relaxed"
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else:
relax_info = "static SCF calculation on structure"
else:
relax_info = "structure is not relaxed"

if not properties:
properties_info = ""
else:
properties_info = f"properties on {', '.join(properties)}"

yield cls.WorkChainData(
formula=formula,
relax_info=relax_info,
Expand Down
37 changes: 19 additions & 18 deletions aiidalab_qe/report.py
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Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
from aiida.common.exceptions import NotExistentAttributeError
from aiida.plugins import WorkflowFactory

PwBaseWorkChain = WorkflowFactory("quantumespresso.pw.base")
Expand Down Expand Up @@ -98,27 +99,27 @@ def _generate_report_dict(qeapp_wc):
# read default from protocol
smearing = default_params["smearing"]

if run_relax:
try:
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I think this try ... except is not used, because it will always run a relax (scf or real relax) calculation.

pw_parameters = qeapp_wc.inputs.relax.base.pw.parameters.get_dict()
if scf_kpoints_distance is None:
scf_kpoints_distance = qeapp_wc.inputs.relax.base.kpoints_distance.value
if run_bands:
pw_parameters = qeapp_wc.inputs.bands.scf.pw.parameters.get_dict()
if scf_kpoints_distance is None:
scf_kpoints_distance = qeapp_wc.inputs.bands.scf.kpoints_distance.value
bands_kpoints_distance = qeapp_wc.inputs.bands.bands_kpoints_distance.value
if run_pdos:
scf_kpoints_distance = (
scf_kpoints_distance or qeapp_wc.inputs.pdos.scf.kpoints_distance.value
)
pw_parameters = (
pw_parameters or qeapp_wc.inputs.pdos.scf.pw.parameters.get_dict()
)
nscf_kpoints_distance = qeapp_wc.inputs.pdos.nscf.kpoints_distance.value

if pw_parameters:
energy_cutoff_wfc = round(pw_parameters["SYSTEM"]["ecutwfc"])
energy_cutoff_rho = round(pw_parameters["SYSTEM"]["ecutrho"])
except NotExistentAttributeError:
if run_bands:
pw_parameters = qeapp_wc.inputs.bands.scf.pw.parameters.get_dict()
if scf_kpoints_distance is None:
scf_kpoints_distance = qeapp_wc.inputs.bands.scf.kpoints_distance.value
bands_kpoints_distance = qeapp_wc.inputs.bands.bands_kpoints_distance.value
if run_pdos:
scf_kpoints_distance = (
scf_kpoints_distance or qeapp_wc.inputs.pdos.scf.kpoints_distance.value
)
pw_parameters = (
pw_parameters or qeapp_wc.inputs.pdos.scf.pw.parameters.get_dict()
)
nscf_kpoints_distance = qeapp_wc.inputs.pdos.nscf.kpoints_distance.value

energy_cutoff_wfc = round(pw_parameters["SYSTEM"]["ecutwfc"])
energy_cutoff_rho = round(pw_parameters["SYSTEM"]["ecutrho"])

yield "energy_cutoff_wfc", energy_cutoff_wfc
yield "energy_cutoff_rho", energy_cutoff_rho
Expand Down
23 changes: 8 additions & 15 deletions aiidalab_qe/steps.py
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Expand Up @@ -425,21 +425,8 @@ def set_input_parameters(self, parameters):
def _update_state(self, _=None):
if self.previous_step_state == self.State.SUCCESS:
self.confirm_button.disabled = False
if not (
self.workchain_settings.relax_type.value != "none"
or self.workchain_settings.bands_run.value
or self.workchain_settings.pdos_run.value
):
self.confirm_button.disabled = True
self.state = self.State.READY
self._submission_blocker_messages.value = """
<div class="alert alert-info">
The configured work chain would not actually compute anything.
Select either a structure relaxation method or at least one of the
the bands or the PDOS calculations or both.</div>"""
else:
self._submission_blocker_messages.value = ""
self.state = self.State.CONFIGURED
self._submission_blocker_messages.value = ""
self.state = self.State.CONFIGURED
elif self.previous_step_state == self.State.FAIL:
self.state = self.State.FAIL
else:
Expand Down Expand Up @@ -878,6 +865,12 @@ def update_builder(buildy, resources, npools):
if "smearing_override" in parameters:
builder.smearing_override = Str(parameters["smearing_override"])

# skip relax sub-worflow only when RelaxType is NONE and has property calculated.
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Could you explain the difference between relax (only scf) and relax sub-workflow? I am not very clear about this, thanks.

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You can find how this tag change the parameters set in pw.x input file at https://github.com/aiidateam/aiida-quantumespresso/blob/d15f8cd1032e37ae59a19d733ee5ae1ed59e1f10/src/aiida_quantumespresso/workflows/pw/relax.py#L123-L146

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if RelaxType(parameters["relax_type"]) is RelaxType.NONE and (
parameters["run_bands"] or parameters["run_pdos"]
):
builder.pop("relax")

if not parameters.get("run_bands", False):
builder.pop("bands")

Expand Down
44 changes: 21 additions & 23 deletions src/aiidalab_qe_workchain/__init__.py
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Expand Up @@ -108,25 +108,22 @@ def get_builder_from_protocol(
builder = cls.get_builder()
builder.structure = structure

if relax_type is not RelaxType.NONE:
relax_overrides = overrides.get("relax", {})
if pseudo_family is not None:
relax_overrides.setdefault("base", {})["pseudo_family"] = pseudo_family
relax_overrides = overrides.get("relax", {})
if pseudo_family is not None:
relax_overrides.setdefault("base", {})["pseudo_family"] = pseudo_family

relax = PwRelaxWorkChain.get_builder_from_protocol(
code=pw_code,
structure=structure,
protocol=protocol,
overrides=relax_overrides,
relax_type=relax_type,
**kwargs,
)
relax.pop("structure", None)
relax.pop("clean_workdir", None)
relax.pop("base_final_scf", None)
builder.relax = relax
else:
builder.pop("relax", None)
relax = PwRelaxWorkChain.get_builder_from_protocol(
code=pw_code,
structure=structure,
protocol=protocol,
overrides=relax_overrides,
relax_type=relax_type,
**kwargs,
)
relax.pop("structure", None)
relax.pop("clean_workdir", None)
relax.pop("base_final_scf", None)
builder.relax = relax

bands_overrides = overrides.get("bands", {})
if pseudo_family is not None:
Expand Down Expand Up @@ -236,11 +233,12 @@ def inspect_relax(self):
)
return self.exit_codes.ERROR_SUB_PROCESS_FAILED_RELAX

self.ctx.current_structure = workchain.outputs.output_structure
self.ctx.current_number_of_bands = (
workchain.outputs.output_parameters.get_attribute("number_of_bands")
)
self.out("structure", self.ctx.current_structure)
if "output_structure" in workchain.outputs:
self.ctx.current_structure = workchain.outputs.output_structure
self.ctx.current_number_of_bands = (
workchain.outputs.output_parameters.get_attribute("number_of_bands")
)
self.out("structure", self.ctx.current_structure)

def should_run_bands(self):
"""Check if the band structure should be calculated."""
Expand Down