calculators

Notes on ASE’s FileIOCalculator base class. tl;dr: use the directory keyword and avoid paths in the label keyword.

>>> from ase.calculators.calculator import FileIOCalculator

The label, directory and prefix situation is convoluted.

>>> c=FileIOCalculator(label='label', directory='/path/to/dir')
>>> c.label
'/path/to/dir/label'
>>> c.prefix
'label'
>>> c.directory
'/path/to/dir'

prefix is allowed as input, but it is ignored!

>>> c=FileIOCalculator(label='label', directory='/path/to/dir', prefix='foo')
>>> c.prefix
'label'

A path in label used to work and we used (ASE 3.9 probably) to rely on directory=os.path.dirname(label), prefix=os.path.basename(label). Now (ASE 3.20) there seems to be a bug with absolute paths: the leading / is dropped.

>>> c=FileIOCalculator(label='/path/to/dir/label')
>>> c.label
'path/to/dir/label'
>>> c.prefix
'label'
>>> c.directory
'path/to/dir'

CalculatorBase()	Base class for creating calculators.
FileIOCalculator(*args, **kwds)
Lammps(**kwds)	LAMMPS calculator.
Pwscf(**kwds)	Pwscf (pw.x) calculator.
_ase_missing()
find_exe(names)
kpts2mp(*args, **kwds)
stress_pwtools2ase(pwstress)	Convert (3,3) stress tensor (GPa) to Voigt 6-vector for ASE (eV/Ang^3).