refactor convergence target schema (#322)

* refactor convergence target schema

* add convergence test module

* generalize get_convergence_value

* revert Results removal

* rename to threshold_type

* fix convergence test module

* clean and ruff

* ruff format

* fix bool treatment in tests

* fix reference assignment

* doc string format fix

* docstring fixes

* update with parsing refactor

* ruff

Author: JFRudzinski

src/nomad_simulations/schema_packages/general.py

@@ -151,49 +151,10 @@ class BaseSimulation(Activity, SimulationTime):
         links=['https://liusemweb.github.io/mdo/core/1.1/index.html#Calculation']
     )
 
-    datetime_end = Quantity(
-        type=Datetime,
-        description="""
-        The date and time when this computation ended.
-        """,
-    )
-
-    cpu1_start = Quantity(
-        type=np.float64,
-        unit='second',
-        description="""
-        The starting time of the computation on the (first) CPU 1.
-        """,
-    )
-
-    cpu1_end = Quantity(
-        type=np.float64,
-        unit='second',
-        description="""
-        The end time of the computation on the (first) CPU 1.
-        """,
-    )
-
-    wall_start = Quantity(
-        type=np.float64,
-        unit='second',
-        description="""
-        The internal wall-clock time from the starting of the computation.
-        """,
-    )
-
-    wall_end = Quantity(
-        type=np.float64,
-        unit='second',
-        description="""
-        The internal wall-clock time from the end of the computation.
-        """,
-    )
-
     finished_without_errors = Quantity(
         type=bool,
         description="""
-        Indicates whether this code run terminated without error (true), 
+        Indicates whether this code run terminated without error (true),
         or if it exited with an error code unequal to zero (false).
         """,
     )

src/nomad_simulations/schema_packages/workflow/__init__.py

@@ -1,7 +1,17 @@
 from .dmft import DFTTBDMFTWorkflow
 from .elastic import Elastic
 from .equation_of_state import EquationOfState
-from .general import ParallelWorkflow, SerialWorkflow, SimulationWorkflow
+from .general import (
+    ChargeConvergenceTarget,
+    EnergyConvergenceTarget,
+    ForceConvergenceTarget,
+    ParallelWorkflow,
+    PotentialConvergenceTarget,
+    SerialWorkflow,
+    SimulationWorkflow,
+    WorkflowConvergenceResults,
+    WorkflowConvergenceTarget,
+)
 from .geometry_optimization import GeometryOptimization
 from .gw import DFTGWWorkflow
 from .max_ent import DMFTMaxEntWorkflow