def free_kim(self):
if self.uses_neighbors:
kimnl.nbl_cleanup(self.pkim)
ks.KIM_API_model_destroy(self.pkim)
ks.KIM_API_free(self.pkim)
self.pkim = None
def __del__(self):
""" Garbage collects the KIM API objects automatically """
if self.pkim:
if self.uses_neighbors:
kimnl.nbl_cleanup(self.pkim)
ks.KIM_API_free(self.pkim)
self.pkim = None
# NNeighbors, HalfNNeighbors, neighborList, RijList = set_NeighborList(pkim, coordinates, numberOfAtoms[0], cutoff[0]*4)
# kimneighborlist.set_neigh_object(pkim, NNeighbors, HalfNNeighbors, neighborList, RijList)
kimneighborlist.nbl_build_neighborlist(pkim)
KIM_API_model_compute(pkim)
except error:
KIM_API_report_error(error.message,errno)
# print results to screen
print "--------------------------------------------------------------------------------"
print "This is Test : %s" % testname
print "Results for KIM Model : %s" % modelname
print "Forces:"
print "Atom X Y Z"
for i in range(numberOfAtoms[0]):
print "%2i %25.15e%25.15e%25.15e" % (i, forces[i*DIM + 0], forces[i*DIM + 1], forces[i*DIM + 2])
print ""
print "Energy = %20.15e" % energy[0]
print virialGlobal#, virialPerAtom
try:
kimneighborlist.nbl_cleanup(pkim)
KIM_API_model_destroy(pkim)
KIM_API_free(pkim)
except error:
KIM_API_report_error(error.message,errno)
