revert to strict=False for some zip

materialsproject · Sep 29, 2024 · eb59d90 · eb59d90
1 parent e9ea813
commit eb59d90
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/src/pymatgen/io/cp2k/outputs.py b/src/pymatgen/io/cp2k/outputs.py
@@ -297,7 +297,7 @@ def parse_structures(self, trajectory_file=None, lattice_file=None):
             self.structures = []
             gs = self.initial_structure.site_properties.get("ghost")
             if not self.is_molecule:
-                for mol, latt in zip(mols, lattices, strict=True):
+                for mol, latt in zip(mols, lattices, strict=False):
                     self.structures.append(
                         Structure(
                             lattice=latt,
@@ -520,7 +520,7 @@ def parse_ionic_steps(self):
         if not self.data.get("stress_tensor"):
             self.parse_stresses()
 
-        for i, (structure, energy) in enumerate(zip(self.structures, self.data.get("total_energy"), strict=True)):
+        for i, (structure, energy) in enumerate(zip(self.structures, self.data.get("total_energy"), strict=False)):
             self.ionic_steps.append(
                 {
                     "structure": structure,
@@ -627,8 +627,8 @@ def parse_dft_params(self):
             suffix = ""
             for ll in self.data.get("vdw"):
                 for _possible, _name in zip(
-                    ["RVV10", "LMKLL", "DRSLL", "DFT-D3", "DFT-D2"],
-                    ["RVV10", "LMKLL", "DRSLL", "D3", "D2"],
+                    ("RVV10", "LMKLL", "DRSLL", "DFT-D3", "DFT-D2"),
+                    ("RVV10", "LMKLL", "DRSLL", "D3", "D2"),
                     strict=True,
                 ):
                     if _possible in ll[0]:
@@ -1463,7 +1463,7 @@ def _gauss_smear(densities, energies, npts, width):
         dct = np.zeros(npts)
         e_s = np.linspace(min(energies), max(energies), npts)
 
-        for e, _pd in zip(energies, densities, strict=True):
+        for e, _pd in zip(energies, densities, strict=False):
             weight = np.exp(-(((e_s - e) / width) ** 2)) / (np.sqrt(np.pi) * width)
             dct += _pd * weight