attr test

src/qibochem/driver/molecule.py

@@ -37,10 +37,6 @@ class Molecule:
     charge = attr.ib(default=0, validator=attr.validators.instance_of(int))
     multiplicity = attr.ib(default=1, validator=attr.validators.instance_of(int))
     xyz_file = attr.ib(default=1, validator=attr.validators.instance_of(str))
-    if xyz_file is not None:
-        # Check if xyz_file exists, then fill in the Molecule attributes
-        assert Path(f"{xyz_file}").exists(), f"{xyz_file} not found!"
-        self._process_xyz_file(xyz_file, charge, multiplicity)
     basis = attr.ib(default="sto-3g", validator=attr.validators.instance_of(str))
 
     nelec = attr.ib(default=None, validator=attr.validators.instance_of(int))
@@ -75,39 +71,41 @@ class Molecule:
     n_active_e = attr.ib(default=None, validator=attr.validators.instance_of(int))
     n_active_orbs = attr.ib(default=None, validator=attr.validators.instance_of(int))
 
-    def _process_xyz_file(self, xyz_file, charge, multiplicity):
+    def __attrs_post_init__(self):
         """
         Reads a .xyz file to obtain and set the molecular coordinates (in OpenFermion format),
             charge, and multiplicity
 
         Args:
             xyz_file: .xyz file for molecule. Comment line should follow "{charge} {multiplicity}"
         """
-        with open(xyz_file, encoding="utf-8") as file_handler:
-            # First two lines: # atoms and comment line (charge, multiplicity)
-            _n_atoms = int(file_handler.readline())  # Not needed/used
-
-            # Try to read charge and multiplicity from comment line
-            split_line = [int(_num) for _num in file_handler.readline().split()]
-            if len(split_line) == 2:
-                # Format of comment line matches (charge, multiplicity):
-                _charge, _multiplicity = split_line
-            else:
-                # Otherwise, use the default (from __init__) values of 0 and 1
-                _charge, _multiplicity = charge, multiplicity
-
-            # Start reading xyz coordinates from the 3rd line onwards
-            _geometry = []
-            for line in file_handler:
-                split_line = line.split()
-                # OpenFermion format: [('H', (0.0, 0.0, 0.0)), ('H', (0.0, 0.0, 0.7)), ...]
-                atom_xyz = [split_line[0], tuple(float(_xyz) for _xyz in split_line[1:4])]
-                _geometry.append(tuple(atom_xyz))
-
-        # Set the class attributes
-        self.charge = _charge
-        self.multiplicity = _multiplicity
-        self.geometry = _geometry
+        assert Path(f"{xyz_file}").exists(), f"{xyz_file} not found!"
+        if xyz_file is not None:
+            with open(xyz_file, encoding="utf-8") as file_handler:
+                # First two lines: # atoms and comment line (charge, multiplicity)
+                _n_atoms = int(file_handler.readline())  # Not needed/used
+
+                # Try to read charge and multiplicity from comment line
+                split_line = [int(_num) for _num in file_handler.readline().split()]
+                if len(split_line) == 2:
+                    # Format of comment line matches (charge, multiplicity):
+                    _charge, _multiplicity = split_line
+                else:
+                    # Otherwise, use the default (from __init__) values of 0 and 1
+                    _charge, _multiplicity = charge, multiplicity
+
+                # Start reading xyz coordinates from the 3rd line onwards
+                _geometry = []
+                for line in file_handler:
+                    split_line = line.split()
+                    # OpenFermion format: [('H', (0.0, 0.0, 0.0)), ('H', (0.0, 0.0, 0.7)), ...]
+                    atom_xyz = [split_line[0], tuple(float(_xyz) for _xyz in split_line[1:4])]
+                    _geometry.append(tuple(atom_xyz))
+
+            # Set the class attributes
+            self.charge = _charge
+            self.multiplicity = _multiplicity
+            self.geometry = _geometry
 
     def run_pyscf(self, max_scf_cycles=50):
         """