still looking for bug

README.md

@@ -18,6 +18,8 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/
 - Add more tests!!
 - io stuff
 - logging
+- fdf atom input
+- orbital indexing must be correct
 
 # Building wheel
 See detailed documentation on [PYPI](https://packaging.python.org/en/latest/tutorials/packaging-projects/).

input.fdf

@@ -12,6 +12,7 @@ ScfXcfOrientation  [ 0   0   1 ] # comment test
 
 %block MagneticEntities  # comment test
 Cluster 4 5                   # this is a list of atoms
+Atom 3                        # this MUST BE one atom else error
 AtomShell 3 2                 # this is one atom and shell index
 AtomShell 4 2 3               # this is one atom and shell index
 AtomShell 5 2                 # this is one atom and shell index