Added patching of MergeEVCProcess; updated tutorial 6 benchmarks; res…

…et pseudopotentials to be a dict

src/koopmans/workflows/_workflow.py

@@ -102,7 +102,7 @@ class Workflow(utils.HasDirectory, ABC):
     calculator_parameters: Dict[str, settings.SettingsDict]
     name: str
     kpoints: Kpoints
-    _pseudopotentials: Dict[str, str]
+    pseudopotentials: Dict[str, str]
     pseudo_dir: Path
     projections: ProjectionBlocks
     ml_model: Optional[AbstractMLModel]
@@ -111,7 +111,7 @@ class Workflow(utils.HasDirectory, ABC):
     _step_counter: int
 
     __slots__ = utils.HasDirectory.__slots__ + ['atoms', 'parameters', 'calculator_parameters', 'name', 'kpoints',
-                                                '_pseudopotentials', 'projections', 'ml_model', 'snapshots',
+                                                'pseudopotentials', 'projections', 'ml_model', 'snapshots',
                                                 'version', '_step_counter', 'calculations', 'processes',
                                                 'steps', 'silent', 'print_indent', 'plotting', 'ml', '_bands']
 
@@ -465,18 +465,6 @@ def _run(self) -> None:
     def output_model(self) -> Type[outputs.OutputModel]:
         ...
 
-    @property
-    def pseudopotentials(self) -> OrderedDict[str, str]:
-        # Always return the pseudopotentials in alphabetical order
-        out = OrderedDict()
-        for k in sorted(self._pseudopotentials):
-            out[k] = self._pseudopotentials[k]
-        return out
-
-    @pseudopotentials.setter
-    def pseudopotentials(self, value: Dict[str, str]):
-        self._pseudopotentials = value
-
     def get_step_by_uuid(self, uuid: str):
         for step in self.steps:
             if step.uuid == uuid:
@@ -1185,7 +1173,7 @@ def fromdict(cls, dct: Dict[str, Any], **kwargs) -> Workflow:
         wf = cls(atoms=dct.pop('atoms'),
                  parameters=dct.pop('parameters'),
                  calculator_parameters=dct.pop('calculator_parameters'),
-                 pseudopotentials=dct.pop('_pseudopotentials'),
+                 pseudopotentials=dct.pop('pseudopotentials'),
                  kpoints=dct.pop('kpoints'),
                  projections=dct.pop('projections'),
                  autogenerate_settings=False,
@@ -1219,7 +1207,6 @@ def fromjson(cls, fname: str, override: Dict[str, Any] = {}, **kwargs):
 
     @classmethod
     def _fromjsondct(cls, bigdct: Dict[str, Any], override: Dict[str, Any] = {}, **kwargs):
-
         # Override all keywords provided explicitly
         utils.update_nested_dict(bigdct, override)
 

tests/helpers/patches/_benchmark.py

@@ -14,6 +14,7 @@
 from koopmans.processes.bin2xml import Bin2XMLProcess
 from koopmans.processes.koopmans_cp import (ConvertFilesFromSpin1To2,
                                             ConvertFilesFromSpin2To1)
+from koopmans.processes.merge_evc import MergeEVCProcess
 from koopmans.processes.power_spectrum import (
     ComputePowerSpectrumProcess, ExtractCoefficientsFromXMLProcess)
 from koopmans.processes.ui import UnfoldAndInterpolateProcess
@@ -111,5 +112,5 @@ def monkeypatch_bench(monkeypatch):
         patch_calculator(c, monkeypatch)
 
     for p in [Bin2XMLProcess, ComputePowerSpectrumProcess, ConvertFilesFromSpin1To2, ConvertFilesFromSpin2To1,
-              ExtractCoefficientsFromXMLProcess, UnfoldAndInterpolateProcess, ExtendProcess, MergeProcess]:
+              ExtractCoefficientsFromXMLProcess, UnfoldAndInterpolateProcess, ExtendProcess, MergeProcess, MergeEVCProcess]:
         patch_process(p, monkeypatch)

tests/helpers/patches/_mock.py

@@ -152,6 +152,7 @@ def monkeypatch_mock(monkeypatch):
     from koopmans.processes.bin2xml import Bin2XMLProcess
     from koopmans.processes.koopmans_cp import (ConvertFilesFromSpin1To2,
                                                 ConvertFilesFromSpin2To1)
+    from koopmans.processes.merge_evc import MergeEVCProcess
     from koopmans.processes.power_spectrum import (
         ComputePowerSpectrumProcess, ExtractCoefficientsFromXMLProcess)
     from koopmans.processes.ui import UnfoldAndInterpolateProcess
@@ -170,5 +171,5 @@ def monkeypatch_mock(monkeypatch):
     #     monkeypatch.setattr(c, 'generate_band_structure', mock_generate_band_structure)
 
     # Processes
-    for p in [ExtractCoefficientsFromXMLProcess, ComputePowerSpectrumProcess, Bin2XMLProcess, ConvertFilesFromSpin1To2, ConvertFilesFromSpin2To1, ExtendProcess, MergeProcess, UnfoldAndInterpolateProcess]:
+    for p in [ExtractCoefficientsFromXMLProcess, ComputePowerSpectrumProcess, Bin2XMLProcess, ConvertFilesFromSpin1To2, ConvertFilesFromSpin2To1, ExtendProcess, MergeProcess, UnfoldAndInterpolateProcess, MergeEVCProcess]:
         monkeypatch.setattr(p, '_run', mock_process_run)