root / ase / calculators / __init__.py @ 13
Historique | Voir | Annoter | Télécharger (1,18 ko)
| 1 |
"""Interfaces to different ASE compatible force-calculators."""
|
|---|---|
| 2 |
|
| 3 |
import numpy as np |
| 4 |
|
| 5 |
from ase import _deprecate_things_from_ase_module |
| 6 |
from ase.calculators.lj import LennardJones |
| 7 |
from ase.calculators.emt import EMT |
| 8 |
from ase.calculators.siesta import Siesta |
| 9 |
from ase.calculators.dacapo import Dacapo |
| 10 |
from ase.calculators.vasp import Vasp |
| 11 |
from ase.calculators.aims import Aims, AimsCube |
| 12 |
from ase.calculators.turbomole import Turbomole |
| 13 |
from ase.calculators.exciting import Exciting |
| 14 |
from ase.calculators.dftb import Dftb |
| 15 |
from ase.calculators.singlepoint import SinglePointCalculator |
| 16 |
from ase.calculators.test import numeric_force, numeric_forces, TestPotential |
| 17 |
from ase.calculators.qmx import Qmx |
| 18 |
from ase.calculators.mopac import Mopac |
| 19 |
|
| 20 |
if _deprecate_things_from_ase_module:
|
| 21 |
from ase.utils.deprecate import Deprecate |
| 22 |
_locals = locals()
|
| 23 |
for name in ['LennardJones', 'EMT', 'Siesta', 'Dacapo', 'Vasp', |
| 24 |
'Aims', 'AimsCube', 'Turbomole', 'Exciting', 'Dftb', 'Qmx', |
| 25 |
'SinglePointCalculator', 'numeric_force', 'numeric_forces', |
| 26 |
'TestPotential']:
|
| 27 |
obj = _locals[name] |
| 28 |
_locals[name] = Deprecate(obj, name, obj.__module__, 'ase.calculators')
|