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# fmt: off
import importlib
from collections.abc import Mapping
# Recognized names of calculators sorted alphabetically:
names = ['abinit', 'ace', 'aims', 'amber', 'asap', 'castep', 'cp2k',
'crystal', 'demon', 'demonnano', 'dftb', 'dftd3', 'dmol', 'eam',
'elk', 'emt', 'espresso', 'exciting', 'ff', 'gamess_us',
'gaussian', 'gpaw', 'gromacs', 'gulp', 'hotbit', 'kim',
'lammpslib', 'lammpsrun', 'lj', 'mopac', 'morse', 'nwchem',
'octopus', 'onetep', 'openmx', 'orca',
'plumed', 'psi4', 'qchem', 'siesta', 'tersoff',
'tip3p', 'tip4p', 'turbomole', 'vasp']
builtin = {'eam', 'emt', 'ff', 'lj', 'morse', 'tersoff', 'tip3p', 'tip4p'}
class Templates(Mapping):
def __init__(self, dct):
self._dct = dct
def __iter__(self):
return iter(self._dct)
def __getitem__(self, index):
importpath, clsname = self._dct[index].rsplit('.', 1)
module = importlib.import_module(importpath)
cls = getattr(module, clsname)
return cls()
def __len__(self):
return len(self._dct)
templates = Templates({
'abinit': 'ase.calculators.abinit.AbinitTemplate',
'aims': 'ase.calculators.aims.AimsTemplate',
'espresso': 'ase.calculators.espresso.EspressoTemplate',
'octopus': 'ase.calculators.octopus.OctopusTemplate',
})
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