diff --git a/geometric/errors.py b/geometric/errors.py index 30d5f5f7..a099f363 100644 --- a/geometric/errors.py +++ b/geometric/errors.py @@ -69,9 +69,6 @@ class NEBChainError(Error): class NEBChainShapeError(NEBChainError): pass -class NEBChainRespaceError(NEBChainError): - pass - class NEBBandError(Error): pass diff --git a/geometric/neb.py b/geometric/neb.py index 2e9febef..16c2eebf 100644 --- a/geometric/neb.py +++ b/geometric/neb.py @@ -15,7 +15,7 @@ from .internal import CartesianCoordinates, PrimitiveInternalCoordinates, DelocalizedInternalCoordinates, ChainCoordinates from .nifty import flat, row, col, createWorkQueue, getWorkQueue, wq_wait, ang2bohr, bohr2ang, kcal2au, au2kcal, au2evang, logger from .molecule import EqualSpacing -from .errors import NEBStructureError, NEBChainShapeError, NEBChainRespaceError, NEBBandTangentError, NEBBandGradientError +from .errors import NEBStructureError, NEBChainShapeError, NEBBandTangentError, NEBBandGradientError from .config import config_dir def print_forces(chain, avgg, maxg): @@ -586,9 +586,8 @@ def delete_insert(self, thresh): break nloop += 1 if nloop > len(self): - raise NEBChainRespaceError( - "Stuck in a loop, bug likely! Try again with more number of images." - ) + logger.info("Spacing out images could not be completed within %i iterations. NEB will be performed with the last iterated chain. \n" %nloop) + break if respaced: self.clearCalcs(clearEngine=False) logger.info("Image Number :"+" ".join([" %3i " % i for i in range(len(self))])+'\n')