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update: sync Py convergence with Js #153

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Merged
timurbazhirov merged 1 commit into from
Jun 19, 2026
Merged

update: sync Py convergence with Js #153

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8 changes: 5 additions & 3 deletions src/py/mat3ra/wode/subworkflows/convergence_mixin.py
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Original file line number Diff line number Diff line change
Expand Up @@ -48,10 +48,12 @@ def convergence_series(self, scope_track: Optional[List[Dict[str, Any]]]) -> Lis

last_result = object()
series: List[Dict[str, Any]] = []
accumulated_global: Dict[str, Any] = {}
for scope_item in scope_track:
global_scope = ((scope_item or {}).get("scope") or {}).get("global") or {}
parameter = global_scope.get(self.convergence_parameter)
result = global_scope.get(self.convergence_result)
item_global = ((scope_item or {}).get("scope") or {}).get("global") or {}
accumulated_global = {**accumulated_global, **item_global}
parameter = accumulated_global.get(self.convergence_parameter)
result = accumulated_global.get(self.convergence_result)
is_new_result = result is not None and result != last_result
last_result = result
if is_new_result:
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13 changes: 6 additions & 7 deletions tests/py/test_convergence.py
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Original file line number Diff line number Diff line change
Expand Up @@ -173,8 +173,8 @@ def test_lattice_reciprocal_vector_ratios():
assert lattice.reciprocal_vector_ratios == [1.0, 0.5, 0.25]


def test_convergence_series_uses_scope_track():
subworkflow = _build_total_energy_subworkflow()
n_k = ConvergenceParameterNameEnum.N_k.value

subworkflow.add_convergence(
parameter=ConvergenceParameterNameEnum.N_k,
Expand All @@ -186,15 +186,14 @@ def test_convergence_series_uses_scope_track():
)

scope_track = [
{"scope": {"global": {ConvergenceParameterNameEnum.N_k.value: 1, "total_energy": -10.0}}},
{"scope": {"global": {ConvergenceParameterNameEnum.N_k.value: 1, "total_energy": -10.0}}},
{"scope": {"global": {ConvergenceParameterNameEnum.N_k.value: 2, "total_energy": -10.5}}},
{"scope": {"global": {ConvergenceParameterNameEnum.N_k.value: 3}}},
{"scope": {"global": {n_k: 12, "total_energy": -100}}},
{"scope": {"global": {"total_energy": -98}}},
{"scope": {"global": {n_k: 36}}},
]

assert subworkflow.convergence_series(scope_track) == [
{"x": 1, "parameter": 1, "y": -10.0},
{"x": 2, "parameter": 2, "y": -10.5},
{"x": 1, "parameter": 12, "y": -100},
{"x": 2, "parameter": 12, "y": -98},
]


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