def test_Atoms_get_energy():
"""Tests get_energy method.
"""
from matdb.atoms import Atoms
at1 = Atoms("Si8",positions=[[0,0,0],[0.25,0.25,0.25],[0.5,0.5,0],[0.75,0.75,0.25],
[0.5,0,0.5],[0.75,0.25,0.75],[0,0.5,0.5],[0.25,0.75,0.75]],
cell=[5.43,5.43,5.43])
at1.add_param("vasp_energy", 4532)
assert at1.get_energy() == 4532
def test_Atoms_attributes(tmpdir):
"""Tests the some of the attributes of an atoms object.
"""
from matdb.calculators import Vasp
from matdb.atoms import Atoms
from matdb.utility import _set_config_paths, reporoot
from os import path
_set_config_paths("AgPd_Enumerated", str(tmpdir))
target = str(tmpdir.join("atom_attributes"))
globals_setup(target)
if not path.isdir(target):
mkdir(target)
at1 = Atoms("Si8",positions=[[0,0,0],[0.25,0.25,0.25],[0.5,0.5,0],[0.75,0.75,0.25],
[0.5,0,0.5],[0.75,0.25,0.75],[0,0.5,0.5],[0.25,0.75,0.75]],
cell=[5.43,5.43,5.43])
kwargs = {"kpoints":{"rmin":50}, "potcars": {"directory":"./tests/vasp",
"versions":{"Si": '05Jan2001'}}, "xc":"pbe"}
potSW = Vasp(at1, target, str(tmpdir), 0, **kwargs)
at1.set_calculator(potSW)
at1.add_property("vasp_force", [[-18057.59589857, -18057.59589857, -18057.59589857],
[ -2997.55626529, -2997.55626529, -2997.55626529],
[ 3044.17916471, 3044.17916471, -34130.71583118],
[ 18969.1757571 , 18969.1757571 , 11159.15815145],
[ 3044.17916471, -34130.71583118, 3044.17916471],
[ 18969.1757571 , 11159.15815145, 18969.1757571 ],
[-34130.71583118, 3044.17916471, 3044.17916471],
[ 11159.15815145, 18969.1757571 , 18969.1757571 ]])
at1.add_param("vasp_energy", 1234)
assert at1.get_energy() == 1234
at1.rm_param("vasp_energy")
assert not "vasp_energy" in at1.info["params"]
at1.rm_property("vasp_force")
assert not "vasp_force" in at1.info["properties"]
at1.params = {"vasp_energy": 1234}
assert at1.vasp_energy == 1234
at1.properties["vasp_force"] = [[-18057.59589857, -18057.59589857, -18057.59589857],
[ -2997.55626529, -2997.55626529, -2997.55626529],
[ 3044.17916471, 3044.17916471, -34130.71583118],
[ 18969.1757571 , 18969.1757571 , 11159.15815145],
[ 3044.17916471, -34130.71583118, 3044.17916471],
[ 18969.1757571 , 11159.15815145, 18969.1757571 ],
[-34130.71583118, 3044.17916471, 3044.17916471],
[ 11159.15815145, 18969.1757571 , 18969.1757571 ]]
assert "vasp_force" in at1.info["properties"]
