Updated orbital notebook and bugfixes to gaussian

Author: tjduigna

docs/source/notebooks/03_orbitals.ipynb

@@ -297,13 +297,12 @@ def evaluate(self, xs=None, ys=None, zs=None, irrep=None, verbose=False):
         if self._meta['gaussian']:
             if self._meta.get('symmetrized', False):
                 func = self._evaluate_gau_bso_sym
-            elif self._meta['program'] in ['nwchem']:
-                func = self._evaluate_gau_bso
             elif self._meta['program'] in ['molcas']:
                 func = self._evaluate_gau_mag
+            else:
+                func = self._evaluate_gau_bso
         else:
             func = self._evaluate_sto
-        # if verbose: print('calling {}'.format(func.__name__))
         return func(xs=xs, ys=ys, zs=zs, irrep=irrep)
 
 

docs/source/notebooks/water-demo.ipynb

@@ -8,6 +8,7 @@
 import os
 from exa.util import isotopes
 from platform import system
+from IPython.display import display_html
 
 # For numba compiled functions
 sysname= system().lower()
@@ -69,3 +70,10 @@ def list_resources():
     for path, _, files_ in os.walk(staticdir()):
         files.extend(files_)
     return files
+
+
+def display_side_by_side(*args):
+    """Simple function to display 2 dataframes side by side in a notebook."""
+    html_str = ''.join([df.to_html() for df in args])
+    display_html(html_str.replace('table','table style=\"display:inline\"'),
+                 raw=True)

exatomic/algorithms/basis.py

@@ -204,7 +204,7 @@ def enumerate_shells(self, frame=0):
             frame (int): state of the universe (default 0)
         """
         atom = self.atom.groupby('frame').get_group(frame)
-        if self.meta['program'] not in ['molcas', 'adf', 'nwchem']:
+        if self.meta['program'] not in ['molcas', 'adf', 'nwchem', 'gaussian']:
             print('Warning: Check spherical shell parameter for {} '
                   'molecular orbital generation'.format(self.meta['program']))
         shls = self.basis_set.shells(self.meta['program'],