Allow conditional numba installtion.

architector/io_lig.py

@@ -38,12 +38,43 @@
 from ase.optimize.bfgslinesearch import BFGSLineSearch
 import ase.constraints as ase_con
 from xtb.ase.calculator import XTB
-
-from numba import jit
 import warnings
 
 warnings.filterwarnings('ignore') # Supress numpy warnings.
 
+# Conditional Numba import
+has_numba = True
+try:
+    from numba import jit
+except:
+    has_numba = False
+    def jit(nopython=True):
+        return nopython
+
+
+def conditional_decorator(dec, condition):
+    """conditional decorator
+    only apply a decorator if the condition is met
+
+    Parmeters
+    ---------
+    dec : python decorator function
+        python decorator function
+    condition : bool
+        if a condition is met.
+
+    Returns
+    -------
+    decorator : python function
+        Either with or without a decorator
+    """
+    def decorator(func):
+        if not condition:
+            # Return the function unchanged, not decorated.
+            return func
+        return dec(func)
+    return decorator
+
 def get_oxo_refdict():
     """get_oxo_refdict
     Pull the metal-oxo distance reference dictionary.
@@ -317,7 +348,7 @@ def get_bounds_matrix(allcoords, molgraph, natoms, catoms, shape, ml_dists, vdwr
 
     return LB, UB
 
-@jit(nopython=True)
+@conditional_decorator(jit(nopython=True),has_numba)
 def triangle(LB, UB, natoms):
     """triangle
     Triangle inequality bounds smoothing. From ref [2], pp. 252-253.
@@ -401,7 +432,7 @@ def metrize(LB, UB, natoms, non_triangle=False, debug=False):
             D[j][natoms-1] = D[natoms-1][j]
     return D
 
-@jit(nopython=True)
+@conditional_decorator(jit(nopython=True),has_numba)
 def get_cm_dists(D, natoms):
     """get_cm_dists
     Get distances of each atom to center of mass given the distance matrix. 
@@ -431,7 +462,7 @@ def get_cm_dists(D, natoms):
         D0[i] = np.sqrt(D0[i])
     return D0
 
-@jit(nopython=True)
+@conditional_decorator(jit(nopython=True),has_numba)
 def get_metric_matrix(D, D0, natoms):
     """get_metric_matrix
     Get metric matrix from distance matrix and cm distances 
@@ -483,7 +514,7 @@ def get_3_eigs(G, natoms):
         V[:, i] = v[:, natoms-1-i]
     return L, V
 
-@jit(nopython=True)
+@conditional_decorator(jit(nopython=True),has_numba)
 def distance_error(x, *args):
     """distance_error
     Computes distance error function for scipy optimization. 
@@ -514,7 +545,7 @@ def distance_error(x, *args):
             E += (2*lij**2/(lij**2 + dij**2) - 1)**2
     return E
 
-@jit(nopython=True)
+@conditional_decorator(jit(nopython=True),has_numba)
 def dist_error_gradient(x, *args):
     """dist_error_gradient
     Computes gradient of distance error function for scipy optimization.