Patch Atoms class to use np.allclose rather than strict equality

src/koopmans/processes/_process.py

@@ -29,7 +29,6 @@ def __eq__(self, other):
             if isinstance(cond, np.ndarray):
                 cond = cond.all()
             if not cond:
-                raise ValueError(f'Debug: {key} differs: {getattr(self, key)} != {getattr(other, key)}')
                 return False
         return True
 

src/koopmans/processes/ui/_atoms.py

@@ -81,28 +81,3 @@ def fromatoms(cls, atoms: Atoms, supercell_matrix: Optional[np.ndarray] = None):
 
         # Return the new UIAtoms object
         return ui_atoms
-
-    def __eq__(self, other):
-        # Patching for test
-        if not isinstance(other, UIAtoms):
-            return False
-        a = self.arrays
-        b = other.arrays
-        if len(self) != len(other):
-            utils.warn('Atoms have different lengths')
-            return False
-        if (a['numbers'] != b['numbers']).any():
-            utils.warn('Atoms have different numbers')
-            return False
-        if (a['positions'] != b['positions']).any():
-            utils.warn('Atoms have different positions')
-            utils.warn(f'{a["positions"]}\n{b["positions"]}')
-            utils.warn(f'{a["positions"] == b["positions"]}')
-            return False
-        if not (self.cell == other.cell).all():
-            utils.warn('Atoms have different cells')
-            return False
-        if not (self.pbc == other.pbc).all():
-            utils.warn('Atoms have different pbc')
-            return False
-        return True

src/koopmans/workflows/_unfold_and_interp.py

@@ -115,8 +115,7 @@ def _run(self) -> None:
                     dft_smooth_ham_file = None
 
                 process = self.new_ui_process(presets, centers=centers[mask], spreads=spreads[mask].tolist(),
-                                              dft_smooth_ham_file=dft_smooth_ham_file,
-                                              dft_ham_file=self._dft_ham_files[(filling, spin)])
+                                              dft_smooth_ham_file=dft_smooth_ham_file)
 
                 # Run the process
                 self.run_process(process)
@@ -178,8 +177,7 @@ def new_ui_process(self, presets: str, **kwargs) -> UnfoldAndInterpolateProcess:
             preset_tuple = (presets, None)
 
         kwargs['kc_ham_file'] = self._koopmans_ham_files[preset_tuple]
-        if self.calculator_parameters['ui'].do_smooth_interpolation:
-            kwargs['dft_ham_file'] = self._dft_ham_files[preset_tuple]
+        kwargs['dft_ham_file'] = self._dft_ham_files[preset_tuple]
 
         parameters = self.calculator_parameters['ui']
         parameters.kgrid = self.kpoints.grid

tests/helpers/patches/_mock.py

@@ -6,6 +6,7 @@
 from typing import Union
 
 import numpy as np
+from ase import Atoms
 
 from koopmans.files import FilePointer
 from koopmans.io import read_pkl
@@ -15,6 +16,19 @@
                      recursively_find_files)
 
 
+def atoms_eq(self, other):
+    # Patching the Atoms class to compare positions and cell with np.allclose rather than strict equality
+    if not isinstance(other, Atoms):
+        return False
+    a = self.arrays
+    b = other.arrays
+    return (len(self) == len(other) and
+            np.allclose(a['positions'], b['positions']) and
+            (a['numbers'] == b['numbers']).all() and
+            np.allclose(self.cell, other.cell) and
+            (self.pbc == other.pbc).all())
+
+
 def write_mock_file(filename: Union[Path, str], written_by: str):
     filename = Path(filename)
     with chdir(filename.parent):
@@ -173,3 +187,6 @@ def monkeypatch_mock(monkeypatch):
     # Processes
     for p in [ExtractCoefficientsFromXMLProcess, ComputePowerSpectrumProcess, Bin2XMLProcess, ConvertFilesFromSpin1To2, ConvertFilesFromSpin2To1, ExtendProcess, MergeProcess, UnfoldAndInterpolateProcess, MergeEVCProcess]:
         monkeypatch.setattr(p, '_run', mock_process_run)
+
+    # Patch the Atoms class
+    monkeypatch.setattr(Atoms, '__eq__', atoms_eq)