Initial Work on Reading Crystal and Creation Gaussian Input

crystalpol/shared/config/config.py

@@ -0,0 +1,42 @@
+from dataclasses import dataclass, field, fields
+
+
+@dataclass
+class Config:
+
+    mem: int
+    level: str
+    n_atoms: int
+
+    n_procs: int = 1
+    pop: str = "chelpg"
+    comment: str = "crystalpol"
+    simulation_dir = "simfiles"
+    mult: list = \
+        field(default_factory=lambda: [0, 1])
+
+    def __post_init__(self):
+        for field in fields(self):
+            value = getattr(self, field.name)
+            if not isinstance(value, field.type):
+                raise ValueError(
+                    f'Expected {field.name} to be {field.type}, '
+                    f'got {repr(value)}'
+                )
+
+        if self.mem is None or self.mem <= 0:
+            raise ValueError(
+                f'Invalid value for mem: {self.mem},'
+                f'Memory must be a integer greater than 0.'
+            )
+
+        if self.level is None:
+            raise ValueError(
+                f'Invalid value for level. Level must not be none.'
+            )
+
+        if self.n_atoms is None or self.n_atoms <= 0:
+            raise ValueError(
+                f'Invalid value for n_atoms: {self.mem},'
+                f'Number of Atoms must be a integer greater than 0.'
+            )