fix: fixed #982 missing exposed AtomCategory

The lazy loading of AtomCategory could sometimes
lead to un-exposed classes.

Now we forcefully import sisl.geom to ensure the categories
are added to AtomCategory.

Additionally a small error is now raised for incorrect arguments.

Author: zerothi

changes/982.fix.rst

@@ -0,0 +1 @@
+Fixed AtomCategory usage when sisl.geom hasn't been imported

src/sisl/__init__.py

@@ -90,6 +90,7 @@
 
 from ._core import *
 
+
 # Import warning classes
 # We currently do not import warn and info
 # as they are too generic names in case one does from sisl import *
@@ -133,6 +134,11 @@
     SileBin,
 )
 
+# We need to pre-import geom, because
+# The categories are necessary to be exposed (for sub-class handling).
+# Therefore lazy-loading of this module is not possible.
+from . import geom
+
 # Allow geometry to register siles
 # Ensure BaseSile works as a str
 # We have to do it after loading BaseSile and Geometry
@@ -167,18 +173,6 @@
 def __getattr__(attr):
     """Enables simpler access of sub-modules, without having to import them"""
 
-    # One can test that this is only ever called once
-    # per sub-module.
-    # Insert a print statement, and you'll see that:
-    # import sisl
-    # sisl.geom
-    # sisl.geom
-    # will only print *once*.
-
-    if attr == "geom":
-        import sisl.geom as geom
-
-        return geom
     if attr == "io":
         import sisl.io as io
 
@@ -211,10 +205,7 @@ def __getattr__(attr):
         import sisl.unit as unit
 
         return unit
-    if attr == "C":
-        import sisl.constant as C
 
-        return constant
     if attr == "constant":
         import sisl.constant as constant
 

src/sisl/geom/_category/_coord.py

@@ -222,6 +222,14 @@ def func(a, b):
                     spec, sdir = key.split("_")
                 else:
                     sdir, op = key.split("_")
+                    if not hasattr(operator, op):
+                        raise ValueError(
+                            f"{self.__class__.__name__} could not determine the "
+                            f"operations for {key}. "
+                            "A single value for this without an operator is ill-defined. "
+                            "Please define an operator."
+                        )
+
             elif value.size == 2:
                 sdir = key
             else:
@@ -346,7 +354,7 @@ def _apply_key(k, v):
             return AtomXYZ(**{key: interval}, **new_kwargs)
         elif len(interval) != 0:
             raise ValueError(
-                f"{cls.__name__} non-keyword argumest must be 1 tuple, or 2 values"
+                f"{cls.__name__} non-keyword argument must be 1 tuple, or 2 values"
             )
         return AtomXYZ(**new_kwargs)