Skip to content

Bug when writing kpoints

I get the following error when trying to start a new calculation after pulling the latest version of storq:

Traceback (most recent call last):
  File "/c3se/users/tannerp/vasp/scripts/relax_surface.py", line 144, in <module>
    calc.relax(max_runs=4, backup='minimal',switch_opt=True, switch_tol_fmax=0.1)
  File "/c3se/users/tannerp/git/storq/storq/vasp/relaxer.py", line 71, in relax
    switch_tol_fmax=switch_tol_fmax,
  File "/c3se/users/tannerp/git/storq/storq/vasp/state_engine.py", line 12, in __enter__
    getattr(self.calc, self.run_method)(*self.args, **self.kwargs)
  File "/c3se/users/tannerp/git/storq/storq/vasp/relaxer.py", line 87, in _relax
    self.write_input()
  File "/c3se/users/tannerp/git/storq/storq/vasp/writers.py", line 23, in write_input
    self.write_kpoints()
  File "/c3se/users/tannerp/git/storq/storq/vasp/writers.py", line 188, in write_kpoints
    rec_cell = self.atoms_sorted.get_reciprocal_cell()
AttributeError: 'Vasp' object has no attribute 'atoms_sorted'

A remainder from before you restructured the code?