[ase-users] problems with restarting an old VASP calculation

[Grabow, Lars C]

Hello,

I'm trying to restart as VASP calculation as described here https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html but I get the following error:

  File "MoS2_Na_c=14.0_continue.py", line 19, in ?
    calc = Vasp(restart=True)
  File "/home/grabow/lib/python/site-packages/ase/ase/calculators/vasp.py", line 270, in __init__
    self.restart_load()
  File "/home/grabow/lib/python/site-packages/ase/ase/calculators/vasp.py", line 526, in restart_load
    atoms = ase.io.read('CONTCAR', format='vasp')[self.resort]
AttributeError: 'module' object has no attribute 'io'

The error can be fixed by adding the line

import ase.io

to vasp.py. Would that cause any other conflicts? If not, I'll submit this as a fix to SVN.

Cheers,
Lars

-------------------------------------------------------------------------------------------------------------
Lars C. Grabow
Assistant Professor of Chemical and Biomolecular Engineering
University of Houston
S335 Engineering Building 1
Houston, TX 77204-4004
email: grabow at uh.edu<mailto:grabow at uh.edu> web: http://www.chee.uh.edu/faculty/grabow
phone: (+1) 713-743-4326 fax: (+1) 713-743-4323





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