def __init__(self, atoms, scale=1.0, **parameters): for k, v in self.default_settings.items(): setattr(self, k, parameters.pop(k, v)) EPS.__init__(self, atoms, scale=scale, **parameters) constr = atoms.constraints self.constrainatoms = [] for c in constr: if isinstance(c, FixAtoms): for n, i in enumerate(c.index): self.constrainatoms += [i]
def __init__(self, atoms, scale=1.0, **parameters): for k, v in self.default_settings.items(): setattr(self, k, parameters.pop(k, v)) EPS.__init__(self, atoms, scale=scale, **parameters) constr = atoms.constraints self.constrainatoms = [] for c in constr: if isinstance(c,FixAtoms): for n,i in enumerate(c.index): if i: self.constrainatoms += [n]
def __init__(self, atoms, scale=1.0, **parameters): for k, v in self.default_settings.items(): setattr(self, k, parameters.pop(k, v)) EPS.__init__(self, atoms, scale=scale, **parameters)