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?