(PR #68) Implement pacifist monitoring

* Implement pacifist monitoring
* Comment out not-yet-implemented protocol filters feature

aurora.ipynb

@@ -44,6 +44,10 @@
  " font-family: monospace;\n",
  " }\n",
  "\n",
+ " .select-min-height > select {\n",
+ " min-height: 200px;\n",
+ " }\n",
+ "\n",
  " .info-logo {\n",
  " display: inline-flex;\n",
  " width: 25px;\n",

aurora/experiment/builder/settings/controller.py

@@ -45,6 +45,7 @@ def toggle_monitor_parameters(self, _=None) -> None:
  self.view.check_type,
  self.view.threshold,
  self.view.consecutive,
+ self.view.keep_last,
  ]
  else:
  self.view.monitor_parameters.children = []

aurora/experiment/builder/settings/view.py

@@ -83,6 +83,7 @@ def current_state(self) -> dict:
  "check_type": self.check_type.value,
  "threshold": self.threshold.value,
  "consecutive_cycles": self.consecutive.value,
+ "keep_last": self.keep_last.value,
  }
 
  return state
@@ -168,6 +169,16 @@ def __build_monitors_section(self) -> ipw.VBox:
  )
  self.defaults[self.consecutive] = self.consecutive.value
 
+ self.keep_last = ipw.BoundedIntText(
+ style=BOX_STYLE,
+ description="keep last:",
+ min=1,
+ max=50,
+ step=1,
+ value=10,
+ )
+ self.defaults[self.keep_last] = self.keep_last.value
+
  self.monitor_parameters = ipw.VBox()
 
  return ipw.VBox(

aurora/experiment/model.py

@@ -106,8 +106,8 @@ def __build_inputs(
  inputs["control_settings"][step] = settings_node
 
  monitors = self.builder.get_monitors(step)
- monitors_node = self.__build_monitors_input(deepcopy(monitors))
- inputs["monitor_settings"][step] = monitors_node
+ monitors_dict = self.__build_monitors_input(deepcopy(monitors))
+ inputs["monitor_settings"][step] = monitors_dict
 
  return inputs
 

aurora/inventory/protocols/manager.py

@@ -93,7 +93,7 @@ def __init__(self, protocols_model: ProtocolsModel):
  layout={},
  children=[
  self.editor,
- self.filters,
+ # self.filters,
  ipw.HBox(
  layout={},
  children=[

aurora/results/model.py

@@ -3,7 +3,7 @@
 from datetime import datetime, timedelta
 
 import pandas as pd
-from aiida.orm import Group, QueryBuilder
+from aiida.orm import CalcJobNode, Group, QueryBuilder, load_node
 from aiida_aurora.calculations import BatteryCyclerExperiment
 from traitlets import HasTraits, Unicode
 
@@ -87,11 +87,16 @@ def reset_weights(self) -> None:
  self.weights.clear()
  self.weights_file = ""
 
- def update_experiments(self, group: str, last_days: int) -> None:
+ def update_experiments(
+ self,
+ group: str,
+ last_days: int,
+ active_only: bool,
+ ) -> None:
  """docstring"""
 
  group_label = f"{EXPERIMENTS_GROUP_PREFIX}/{group}"
- if experiments := query_jobs(group_label, last_days):
+ if experiments := query_jobs(group_label, last_days, active_only):
  df = pd.DataFrame(experiments).sort_values("id")
  ctime = df["ctime"].dt.strftime(r"%Y-%m-%d %H:%m:%S")
  df["ctime"] = ctime
@@ -140,10 +145,37 @@ def create_new_group(label: str, members: list[int]) -> None:
  group = Group.collection.get_or_create(label)[0]
  group.add_nodes(nodes)
 
+ def schedule_monitor_kill_order(self, eid: int):
+ """docstring"""
+ node: CalcJobNode = load_node(eid)
+ flag: str = node.base.extras.get("flag", "")
+ if "🍅" in flag and "❌" not in flag:
+ node.base.extras.set_many({
+ "flag": f"{flag}❌",
+ "marked_for_death": True,
+ })
+
+ def cancel_monitor_kill_order(self, eid: int):
+ """docstring"""
+ node: CalcJobNode = load_node(eid)
+ flag: str = node.base.extras.get("flag", "")
+ if "❌" in flag:
+ node.base.extras.set_many({
+ "flag": flag.replace("❌", ""),
+ "marked_for_death": False,
+ })
+
+ def get_experiment_extras(self, eid: int, field: str) -> str:
+ """docstring"""
+ query = f"id == {eid}"
+ column = f"extras.{field}"
+ return self.experiments.query(query)[column].values[0]
+
 
 def query_jobs(
  group: str,
  last_days: int,
+ active_only: bool,
 ) -> list[BatteryCyclerExperiment]:
  """docstring"""
 
@@ -159,10 +191,10 @@ def query_jobs(
  "id",
  "label",
  "ctime",
- "attributes.process_label",
- "attributes.state",
- "attributes.status",
+ "attributes.process_state",
  "extras.monitored",
+ "extras.flag",
+ "extras.status",
  ],
  )
 
@@ -175,7 +207,28 @@ def query_jobs(
  },
  )
 
- qb.add_filter("jobs", {"attributes.process_state": "finished"})
+ qb.add_filter(
+ "jobs",
+ {
+ "and": [
+ {
+ "attributes.process_state": "waiting",
+ },
+ {
+ "extras.monitored": True,
+ },
+ ],
+ } if active_only else {
+ "or": [
+ {
+ "attributes.process_state": "finished"
+ },
+ {
+ "extras.monitored": True,
+ },
+ ],
+ },
+ )
 
  qb.order_by({"jobs": {"ctime": "desc"}})
 

aurora/results/presenter.py

@@ -37,6 +37,7 @@ def update_view_experiments(self, _=None) -> None:
  self.model.update_experiments(
  group=self.view.group_selector.value,
  last_days=self.view.last_days.value,
+ active_only=self.view.active_check.value,
  )
 
  options = self._build_experiment_selector_options()
@@ -143,11 +144,26 @@ def toggle_widgets(self, _=None) -> None:
  self.toggle_plot_button()
  self.update_group_name_state()
 
+ def schedule_monitor_kill_order(self, _=None) -> None:
+ """docstring"""
+ for eid in self.view.experiment_selector.value:
+ self.model.schedule_monitor_kill_order(eid)
+ self.update_view_experiments()
+
+ def cancel_monitor_kill_order(self, _=None) -> None:
+ """docstring"""
+ for eid in self.view.experiment_selector.value:
+ self.model.cancel_monitor_kill_order(eid)
+ self.update_view_experiments()
+
  def _set_event_handlers(self) -> None:
  """docstring"""
  self.view.on_displayed(self.update_view_experiments)
  self.view.plot_button.on_click(self.on_plot_button_clicked)
  self.view.update_button.on_click(self.update_view_experiments)
+ self.view.thumb_down.on_click(self.schedule_monitor_kill_order)
+ self.view.thumb_up.on_click(self.cancel_monitor_kill_order)
+ self.view.active_check.observe(self.update_view_experiments, "value")
  self.view.group_selector.observe(self.update_view_experiments, "value")
  self.view.last_days.observe(self.update_view_experiments, "value")
  self.view.experiment_selector.observe(self.toggle_widgets, "value")
@@ -166,9 +182,20 @@ def reset_weights_file(self, _=None) -> None:
 
  def _build_experiment_selector_options(self) -> list[tuple]:
  """Returns a (option_string, battery_id) list."""
- return [(as_option(row), row["id"])
+ return [(self._cast_row_as_option(row), row["id"])
  for _, row in self.model.experiments.iterrows()]
 
+ def _cast_row_as_option(self, row: dict) -> str:
+ """docstring"""
+ pk = row["id"]
+ flag = self.model.get_experiment_extras(pk, "flag") or "❓"
+ label = row["label"] or "Experiment"
+ timestamp = row["ctime"]
+ option = f" {flag} {pk} : {label} : {timestamp}"
+ return option + f" : {status}" \
+ if (status := self.model.get_experiment_extras(pk, "status")) \
+ else option
+
  def _has_valid_selection(self) -> bool:
  """docstring"""
 
@@ -182,8 +209,3 @@ def _has_valid_selection(self) -> bool:
  return False
 
  return True
-
-
-def as_option(row: dict) -> str:
- """docstring"""
- return f"{row['id']:5} : {row['ctime']} : {row['label'] or 'Experiment'}"

aurora/results/view.py

@@ -9,6 +9,10 @@
  "width": "fit-content",
 }
 
+ACTIVE_CHECK_STYLE = {
+ "description_width": "5px",
+}
+
 
 class ResultsView(ipw.VBox):
  """
@@ -70,6 +74,7 @@ def __init__(self) -> None:
  "width": "auto",
  },
  min=0,
+ max=999,
  value=10,
  description="Last days:",
  )
@@ -86,6 +91,7 @@ def __init__(self) -> None:
  )
 
  self.experiment_selector.add_class("select-monospace")
+ self.experiment_selector.add_class("select-min-height")
 
  self.plot_type_selector = ipw.Dropdown(
  layout={},
@@ -107,10 +113,32 @@ def __init__(self) -> None:
 
  self.update_button = ipw.Button(
  layout=BUTTON_LAYOUT,
+ button_style="warning",
  tooltip="Update experiments",
  icon="refresh",
  )
 
+ self.thumb_down = ipw.Button(
+ layout=BUTTON_LAYOUT,
+ button_style="danger",
+ tooltip="Schedule monitor kill order",
+ icon="thumbs-down",
+ )
+
+ self.thumb_up = ipw.Button(
+ layout=BUTTON_LAYOUT,
+ button_style="success",
+ tooltip="Cancel monitor kill order",
+ icon="thumbs-up",
+ )
+
+ self.active_check = ipw.Checkbox(
+ layout=BUTTON_LAYOUT,
+ style=ACTIVE_CHECK_STYLE,
+ description="active jobs only",
+ value=False,
+ )
+
  self.group_name = ipw.Text(
  layout={},
  placeholder="Enter group name",
@@ -141,6 +169,9 @@ def __init__(self) -> None:
  self.plot_type_selector,
  self.plot_button,
  self.update_button,
+ self.thumb_down,
+ self.thumb_up,
+ self.active_check,
  ],
  ),
  ipw.HBox(