Chimie Théorique » QMX

# Copyright 2008, 2009 CAMd

# (see accompanying license files for details).

"""Atomic Simulation Environment."""

from ase.atom import Atom

from ase.atoms import Atoms

_deprecate_things_from_ase_module = True

# Some day in the future, we will uncomment this line:

#__all__ = ['Atoms', 'Atom']  

from ase.units import *

from ase.io import read, write

from ase.io.trajectory import PickleTrajectory

from ase.dft import STM, monkhorst_pack, DOS

from ase.optimize.mdmin import MDMin

from ase.optimize.lbfgs import HessLBFGS

from ase.optimize.fire import FIRE

from ase.optimize.lbfgs import LBFGS, LBFGSLineSearch

from ase.optimize.bfgs import BFGS

from ase.optimize import QuasiNewton

from ase.md.verlet import VelocityVerlet

from ase.md.langevin import Langevin

from ase.constraints import *

from ase.calculators.lj import LennardJones

from ase.calculators.emt import EMT

from ase.calculators.siesta import Siesta

from ase.calculators.dacapo import Dacapo

from ase.calculators.vasp import Vasp

from ase.calculators.aims import Aims, AimsCube

from ase.calculators.turbomole import Turbomole

from ase.calculators.dftb import Dftb

from ase.neb import NEB, SingleCalculatorNEB

from ase.visualize import view

from ase.data import chemical_symbols, atomic_numbers, atomic_names, \

     atomic_masses, covalent_radii, reference_states

from ase.data.molecules import molecule

from math import sqrt, pi

import numpy as np

if _deprecate_things_from_ase_module:

    import types

    import ase.utils.deprecate as dep

    _locals = locals()

    for name, obj in _locals.items():

        if name.startswith('_') or name in ['Atoms', 'Atom']:

            continue

        if isinstance(obj, float):

            if name == 'pi':

                pi = dep.DeprecatedFloat(pi, 'pi', 'math')

            else:

                _locals[name] = dep.DeprecatedFloat(obj, name, 'ase.units')

        elif isinstance(obj, types.ModuleType):

            pass  # how about np?  XXX

        elif hasattr(obj, '__module__'):

            module = obj.__module__

            if module.startswith('ase.optimize'):

                module = 'ase.optimize'

            elif module.startswith('ase.md'):

                module = 'ase.md'

            elif name == 'PickleTrajectory':

                module = 'ase.io'

            _locals[name] = dep.Deprecate(obj, name, module)

        else:

            pass  # how about atomic_numbers, covalent_radii, ... ? XXX

    np = dep.DeprecatedNumpyImport()