Update.

gext/main.py

@@ -25,6 +25,9 @@ class Extrapolator:
 
     def __init__(self, nelectrons: int, nbasis: int, natoms: int, **kwargs):
 
+        if not (type(nelectrons) == int and type(nbasis) == int and type(natoms) == int):
+            raise ValueError("Dimensions are not integers")
+
         self.nelectrons = nelectrons
         self.nbasis = nbasis
         self.natoms = natoms
@@ -47,6 +50,7 @@ class Extrapolator:
         descriptor_options = {}
         fitting_options = {}
 
+        # set specified options
         for key, value in kwargs.items():
             if key in self.supported_options:
                 self.options[key] = value
@@ -57,10 +61,13 @@ class Extrapolator:
             else:
                 raise ValueError(f"Unsupported option: {key}")
 
+        # set unspecified options with defaults
         for option, default_value in self.supported_options.items():
             if not option in self.options:
                 self.options[option] = default_value
 
+        # do some check on the options, set things and pipe options
+        # to submodules
         if self.options["nsteps"] < 1 or self.options["nsteps"] >= 100:
             raise ValueError("Unsupported nsteps")