adamfrees / nudgedelasticband Goto Github PK

$ git clone https://github.com/adamfrees/NudgedElasticBand
$ cd NudgedElasticBand
$ python test_case.py
Traceback (most recent call last):
  File "test_case.py", line 19, in <module>
    results = NEB(51,np.array([-2.*np.pi,0]),np.array([2.*np.pi,0]),potential)
  File "/Users/laurenzi/NudgedElasticBand/NEB.py", line 155, in NEB
    force = np.array([x for x in currentForces if x is not None]).flatten()
  File "/Users/laurenzi/NudgedElasticBand/NEB.py", line 155, in <listcomp>
    force = np.array([x for x in currentForces if x is not None]).flatten()
  File "/Users/laurenzi/NudgedElasticBand/NEB.py", line 148, in <lambda>
    currentSprings = map(lambda x,y: getParallelSpring(x,y,currentImages,k),currentImages,currentTangents)
  File "/Users/laurenzi/NudgedElasticBand/NEB.py", line 107, in getParallelSpring
    return k*amp*tangent
TypeError: unsupported operand type(s) for *: 'float' and 'NoneType'