BUG: Fix cell_angles being unable to accept None

nanoqm/workflows/input_validation.py

@@ -241,10 +241,10 @@ def add_cell_parameters(self) -> None:
         for s in (self.general.cp2k_settings_main, self.general.cp2k_settings_guess):
             if self.general.file_cell_parameters is None:
                 s.cell_parameters = self.general.cell_parameters
-                s.cell_angles = None
+                s.cell_angles = self.general.cell_angles
             else:
                 s.cell_parameters = None
-            s.cell_angles = None
+                s.cell_angles = None
 
     def add_periodic(self) -> None:
         """Add the keyword for the periodicity of the system."""

nanoqm/workflows/schemas.py

@@ -114,7 +114,10 @@ def validate(self, data: Any, **kwargs: Any) -> Any:
     "periodic": any_lambda(("none", "x", "y", "z", "xy", "xy", "yz", "xyz")),
 
     # Specify the angles between the vectors defining the unit cell
-    Optional("cell_angles", default=None): list,
+    Optional("cell_angles", default=None): Or(
+        None,
+        lambda xs: isinstance(xs, list) and len(xs) == 3 and all(isinstance(i, Real) for i in xs),
+    ),
 
     # Path to the folder containing the basis set specifications
     Optional(

test/test_files/input_fast_test_derivative_couplings.yml

@@ -36,7 +36,7 @@ cp2k_general_settings:
   potential: "GTH-PBE"
   basis: "DZVP-MOLOPT-SR-GTH"
   cell_parameters: 10.0
-  cell_angles: [90.0, 90.0, 90.0]
+  cell_angles: null
   periodic: none
   executable: cp2k.ssmp
 

test/test_files/input_test_distribute_absorption_spectrum.yml

@@ -30,7 +30,6 @@ cp2k_general_settings:
   basis:  "DZVP-MOLOPT-SR-GTH"
   potential: "GTH-PBE"
   cell_parameters: 28.0
-  cell_angles: [90.0, 90.0, 90.0]
   periodic: xyz
   executable: cp2k.ssmp