[ase-users] jacapo cell optimization broken

[Marcin Dulak]

Hi,

running "2.3.2.3. Complicated unit cell optimization" from  
http://gilgamesh.cheme.cmu.edu/jacapo/jacapo/2-bulk/2.2-unitcell-optimization/2.2.0-unit-cell-optimization.html
results with the latest ase 2260 with:
Traceback (most recent call last):
...
  File "/home/camp/dulak/tmp/alex/ase/ase/optimize/optimize.py", line 
119, in run
    self.step(f)
  File "/home/camp/dulak/tmp/alex/ase/ase/optimize/bfgslinesearch.py", 
line 91, in step
    e = self.func(r)
  File "/home/camp/dulak/tmp/alex/ase/ase/optimize/bfgslinesearch.py", 
line 151, in func
    return calc.get_potential_energy(self.atoms,force_consistent=True) / 
self.alpha
  File "/home/camp/dulak/tmp/alex/ase/ase/calculators/jacapo/jacapo.py", 
line 2305, in get_potential_energy
    if self.calculation_required(atoms):
  File "/home/camp/dulak/tmp/alex/ase/ase/calculators/jacapo/jacapo.py", 
line 2638, in calculation_required
    if not self.atoms_are_equal(atoms):
  File "/home/camp/dulak/tmp/alex/ase/ase/calculators/jacapo/jacapo.py", 
line 963, in atoms_are_equal
    b = atoms.arrays
AttributeError: StrainFilter instance has no attribute 'arrays'

Marcin