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Adapt to support uuid traitlets #307

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Adapt to support uuid traitlets #307

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cdbd144
Adapt to support uuid traitlets
unkcpz Oct 21, 2022
730104f
Update qe.ipynb
unkcpz Oct 21, 2022
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48 changes: 27 additions & 21 deletions aiidalab_qe/steps.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@
import traitlets
from aiida.common import NotExistent
from aiida.engine import ProcessBuilderNamespace, ProcessState, submit
from aiida.orm import ProcessNode, WorkChainNode, load_code
from aiida.orm import WorkChainNode, load_code, load_node
from aiida.plugins import DataFactory
from aiida_quantumespresso.common.types import ElectronicType, RelaxType, SpinType
from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
Expand Down Expand Up @@ -614,9 +614,9 @@ def _identify_submission_blockers(self):
and len(
set(
(
self.pw_code.value.computer.pk,
self.dos_code.value.computer.pk,
self.projwfc_code.value.computer.pk,
load_code(self.pw_code.value).computer.pk,
load_code(self.dos_code.value).computer.pk,
load_code(self.projwfc_code.value).computer.pk,
)
)
)
Expand Down Expand Up @@ -667,7 +667,7 @@ def _auto_select_code(self, change):
try:
code_widget = getattr(self, code)
code_widget.refresh()
code_widget.value = load_code(DEFAULT_PARAMETERS[code])
code_widget.value = load_code(DEFAULT_PARAMETERS[code]).uuid
except NotExistent:
pass

Expand Down Expand Up @@ -728,7 +728,9 @@ def _check_resources(self):
return # No code selected, nothing to do.

num_cpus = self.resources_config.num_cpus.value
on_localhost = self.pw_code.value.computer.get_hostname() == "localhost"
on_localhost = (
load_code(self.pw_code.value).computer.get_hostname() == "localhost"
)
if self.pw_code.value and on_localhost and num_cpus > 1:
self._show_alert_message(
"The selected code would be executed on the local host, but "
Expand Down Expand Up @@ -788,9 +790,9 @@ def get_input_parameters(self):
run_pdos=self.workchain_settings.pdos_run.value,
protocol=self.workchain_settings.workchain_protocol.value,
# Codes
pw_code=self.pw_code.value.uuid,
dos_code=self.dos_code.value.uuid,
projwfc_code=self.projwfc_code.value.uuid,
pw_code=self.pw_code.value,
dos_code=self.dos_code.value,
projwfc_code=self.projwfc_code.value,
# Advanced settings
pseudo_family=self.pseudo_family_selector.value,
)
Expand All @@ -817,9 +819,9 @@ def _load_code(code):

with self.hold_trait_notifications():
# Codes
self.pw_code.value = _load_code(parameters["pw_code"])
self.dos_code.value = _load_code(parameters["dos_code"])
self.projwfc_code.value = _load_code(parameters["projwfc_code"])
self.pw_code.value = _load_code(parameters["pw_code"]).uuid
self.dos_code.value = _load_code(parameters["dos_code"]).uuid
self.projwfc_code.value = _load_code(parameters["projwfc_code"]).uuid

def set_pdos_status(self):
if self.workchain_settings.pdos_run.value:
Expand Down Expand Up @@ -904,11 +906,14 @@ def reset(self):

class ViewQeAppWorkChainStatusAndResultsStep(ipw.VBox, WizardAppWidgetStep):

process = traitlets.Instance(ProcessNode, allow_none=True)
process_uuid = traitlets.Unicode(allow_none=True)

def __init__(self, **kwargs):
self.process_tree = ProcessNodesTreeWidget()
ipw.dlink((self, "process"), (self.process_tree, "process"))
ipw.dlink(
(self, "process_uuid"),
(self.process_tree, "process_uuid"),
)

self.node_view = NodeViewWidget(layout={"width": "auto", "height": "auto"})
ipw.dlink(
Expand All @@ -926,7 +931,7 @@ def __init__(self, **kwargs):
self._update_state,
],
)
ipw.dlink((self, "process"), (self.process_monitor, "process"))
ipw.dlink((self, "process_uuid"), (self.process_monitor, "process_uuid"))

super().__init__([self.process_status], **kwargs)

Expand All @@ -935,13 +940,14 @@ def can_reset(self):
return self.state is not self.State.ACTIVE

def reset(self):
self.process = None
self.process_uuid = None

def _update_state(self):
if self.process is None:
if self.process_uuid is None:
self.state = self.State.INIT
else:
process_state = self.process.process_state
process = load_node(self.process_uuid)
process_state = process.process_state
if process_state in (
ProcessState.CREATED,
ProcessState.RUNNING,
Expand All @@ -950,12 +956,12 @@ def _update_state(self):
self.state = self.State.ACTIVE
elif (
process_state in (ProcessState.EXCEPTED, ProcessState.KILLED)
or self.process.is_failed
or process.is_failed
):
self.state = self.State.FAIL
elif self.process.is_finished_ok:
elif process.is_finished_ok:
self.state = self.State.SUCCESS

@traitlets.observe("process")
@traitlets.observe("process_uuid")
def _observe_process(self, change):
self._update_state()
2 changes: 1 addition & 1 deletion qe.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -88,7 +88,7 @@
"ipw.dlink((configure_qe_app_work_chain_step, 'smearing_settings'), (submit_qe_app_work_chain_step, 'smearing_settings'))\n",
"ipw.dlink((configure_qe_app_work_chain_step, 'pseudo_family_selector'), (submit_qe_app_work_chain_step, 'pseudo_family_selector'))\n",
"\n",
"ipw.dlink((submit_qe_app_work_chain_step, 'process'), (view_qe_app_work_chain_status_and_results_step, 'process'))\n",
"ipw.dlink((submit_qe_app_work_chain_step, 'process'), (view_qe_app_work_chain_status_and_results_step, 'process_uuid'), transform=lambda node: node.uuid if node is not None else None)\n",
"\n",
"# Add the application steps to the application\n",
"app = WizardAppWidget(\n",
Expand Down