fix

pytim/itim.py

@@ -138,7 +138,7 @@ class ITIM(Interface):
         ...     from pytim.datafiles import WATER_GRO, WATER_XTC
         ...     t = mdtraj.load_xtc(WATER_XTC,top=WATER_GRO)
         ...     inter = pytim.ITIM(t)
-        ... except ModuleNotFoundError:
+        ... except (ModuleNotFoundError,ValueError): # ValueError to handle mdtraj not supporting numpy2
         ...     pass
 
 

pytim/observables/contactangle.py

@@ -68,8 +68,8 @@ class ContactAngle(object):
 
         >>> # Contact angles from the averaged binned statistics of
         >>> # surface atoms' radial distance as a function of the azimuthal angle
-        >>> np.round(CA.mean_contact_angles,2).tolist()
-        [96.23, 100.74]
+        >>> np.around(CA.mean_contact_angles,1).tolist()
+        [96.2, 100.7]
 
    """
 

pytim/observables/profile.py

@@ -322,8 +322,8 @@ def _():
         >>> prof = pytim.observables.Profile(interface=inter)
         >>> prof.sample(u.atoms)
         >>> vals = prof.get_values(binwidth=0.5)[2]
-        >>> print(np.around(vals[len(vals)//2-3:len(vals)//2+3],decimals=6))
-        [0.073441 0.043007 0.028035      inf 0.       0.      ]
+        >>> print(np.around(vals[len(vals)//2-3:len(vals)//2+3],decimals=3))
+        [0.073 0.043 0.028   inf 0.    0.   ]
 
 
 

pytim/sanity_check.py

@@ -77,7 +77,7 @@ def _check_universe(self, input_obj):
                 patchMDTRAJ(input_obj, self.interface.universe)
                 os.remove(_file.name)
                 return 'mdtraj'
-        except ImportError:
+        except (ImportError,ValueError): # ValueError to handle mdtraj not supporting numpy2
             pass
         try:
             import os