from pymuonsuite import constants
from pymuonsuite.io.readwrite import ReadWrite
_geom_opt_args = {'Driver_': 'ConjugateGradient', 'Driver_Masses_': '',
'Driver_Masses_Mass_': '', 'Driver_Masses_Mass_Atoms': '-1',
'Driver_Masses_Mass_MassPerAtom [amu]':
str(constants.m_mu_amu)}
_spinpol_args = {'Hamiltonian_SpinPolarisation_': 'Colinear',
'Hamiltonian_SpinPolarisation_UnpairedElectrons': 1,
'Hamiltonian_SpinPolarisation_InitialSpins_': '',
'Hamiltonian_SpinPolarisation_InitialSpins_Atoms': '-1',
'Hamiltonian_SpinPolarisation_InitialSpins_SpinPerAtom': 1}
customize_warnings()
class ReadWriteDFTB(ReadWrite):
def __init__(self, params={}, script=None, calc=None):
'''
| Args:
| params (dict): Contains dftb_set, k_points_grid,
| geom_force_tol and dftb_optionals.
| geom_steps, max_scc_steps, and
| charged are also required in the case
| of writing geom_opt input files
| script (str): Path to a file containing a submission
| script to copy to the input folder. The
| script can contain the argument
| {seedname} in curly braces, and it will
import inspect
import warnings
import numpy as np
# 2-to-3 compatibility
try:
import cPickle as pickle
except ImportError:
import pickle
# More 2-to-3 compatibility, defining a wrapper function for inspect
# Internal imports
from ase import io as ase_io
from ase.build import niggli_reduce
from ase.calculators.singlepoint import SinglePointCalculator
from soprano import utils
utils.customize_warnings()
class _AllCaller(object):
"""_AllCaller class.
A meta-object that serves the purpose of calling a function on all members
of a list in a natural way.
"""
def __init__(self, all_list, all_class=None):
"""Initialize the AllCaller with an 'all' list"""
if all_class is None:
self._class = all_list[0].__class__
else:
self._class = all_class
if not all([x.__class__ is self._class for x in all_list]):