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nomad-coe · Oct 9, 2024 · ad055ee · ad055ee · github-actions · Oct 10, 2024
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diff --git a/src/nomad_simulations/schema_packages/workflow/base_workflows.py b/src/nomad_simulations/schema_packages/workflow/base_workflows.py
@@ -56,6 +56,8 @@ class SimulationWorkflow(Workflow):
         """,
     )
 
+    # TODO implement sorting of tasks in terms of `time_step`/`time` (this makes ParallelWorkflow and SerialWorkflow irrelevant)
+
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 

diff --git a/src/nomad_simulations/schema_packages/workflow/single_point.py b/src/nomad_simulations/schema_packages/workflow/single_point.py
@@ -35,6 +35,7 @@ class SinglePoint(SimulationWorkflow):
         - tasks = []
     """
 
+    # ? is this necessary?
     n_scf_steps = Quantity(
         type=np.int32,
         default=1,
-Original file line number
+Diff line change
@@ Expand Up / @@ -56,6 +56,8 @@ class SimulationWorkflow(Workflow): @@
             """,
         )
+        # TODO implement sorting of tasks in terms of `time_step`/`time` (this makes ParallelWorkflow and SerialWorkflow irrelevant)
         def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
             super().normalize(archive, logger)
@@ Expand Down @@
File	Stmts	Miss	Cover	Missing
src/nomad_simulations
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_simulations/schema_packages
__init__.py	15	2	87%	39–41
atoms_state.py	190	21	89%	13–15, 201–204, 228, 283–284, 352–353, 355, 537, 549–550, 611–615, 630–634, 641
basis_set.py	240	28	88%	8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
general.py	89	8	91%	4–7, 121, 185, 295–296, 306
model_method.py	269	76	72%	10–12, 171–174, 177–184, 297, 318–339, 355–381, 384–401, 587, 780, 791, 833–840, 878, 897, 977, 1034, 1109, 1223
model_system.py	317	25	92%	25–27, 378, 410–411, 621–624, 671–678, 852–853, 1074–1078, 1084–1085, 1093–1094, 1099, 1122
numerical_settings.py	259	61	76%	12–14, 217, 219–220, 223–226, 230–231, 238–241, 250–253, 257–260, 262–265, 270–273, 279–282, 469–496, 571, 606–609, 633, 636, 681, 683–686, 690, 694, 741, 745–766, 821–822, 889
outputs.py	120	10	92%	9–10, 252–255, 295–298, 323, 325, 362, 381
physical_property.py	102	7	93%	20–22, 202, 331–333
variables.py	86	12	86%	8–10, 98, 121, 145, 167, 189, 211, 233, 256, 276
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	8–10, 135–136
band_structure.py	123	25	80%	9–11, 232–265, 278, 285, 321–322, 325, 372–373, 378
energies.py	42	9	79%	7–9, 36, 57, 82, 103, 119, 134
fermi_surface.py	17	4	76%	7–9, 40
forces.py	22	6	73%	7–9, 36, 56, 79
greens_function.py	99	13	87%	7–9, 210–211, 214, 235–236, 239, 260–261, 264, 400
hopping_matrix.py	29	5	83%	7–9, 58, 94
permittivity.py	48	8	83%	7–9, 97–105
spectral_profile.py	260	128	51%	9–11, 57–60, 95–98, 199–300, 356–368, 393–396, 416, 421–424, 466–502, 526, 573–576, 592–593, 598–604
thermodynamics.py	75	27	64%	7–9, 35, 56, 72, 81, 90, 101, 110, 137, 147, 157, 172–174, 177, 193, 213–215, 218, 234, 254–256, 259
src/nomad_simulations/schema_packages/utils
utils.py	84	18	79%	8–16, 70–79, 88–89, 94, 97
src/nomad_simulations/schema_packages/workflow
base_workflows.py	53	2	96%	5–6
dft_plus_tb.py	48	3	94%	4–5, 101
single_point.py	24	2	92%	6–7
TOTAL	2691	509	81%