def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
self.seed = 18012021
fns = [
os.path.join(inputs_path, "CaCrP2O7_mvc-11955_symmetrized.json"),
os.path.join(inputs_path, "SiC_moissanite_supercell.json"),
os.path.join(inputs_path, "methane.json"),
]
self.species = [1, 6, 8, 14, 15, 20, 24]
self.frames = [load_json_frame(fn) for fn in fns]
self.max_radial = 6
self.max_angular = 4
self.hypers = {
"interaction_cutoff": 6.0,
"cutoff_smooth_width": 1.0,
"max_radial": self.max_radial,
"max_angular": self.max_angular,
"gaussian_sigma_type": "Constant",
"gaussian_sigma_constant": 0.5,
}
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fn = os.path.join(inputs_path, "CaCrP2O7_mvc-11955_symmetrized.json")
self.frame = load_json_frame(fn)
self.structure = self.frame
self.cutoff = 3.0
self.nl_options = [
dict(name="centers", args=dict()),
dict(name="neighbourlist", args=dict(cutoff=self.cutoff)),
dict(name="strict", args=dict(cutoff=self.cutoff)),
]
self.pbcs = np.array([
[1, 1, 1],
[0, 0, 0],
[0, 1, 0],
[1, 0, 1],
[1, 1, 0],
[0, 0, 1],
[1, 0, 0],
[0, 1, 0],
]).astype(int)
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fns = [
'reference_data/CaCrP2O7_mvc-11955_symmetrized.json',
'reference_data/SiC_moissanite_supercell.json',
'reference_data/methane.json'
]
self.frames = [load_json_frame(fn) for fn in fns]
global_species = []
for frame in self.frames:
global_species.extend(frame['atom_types'])
self.global_species = list(np.unique(global_species))
self.hypers = dict(
soap_type="PowerSpectrum",
interaction_cutoff=3.5,
max_radial=6,
max_angular=6,
gaussian_sigma_constant=0.4,
gaussian_sigma_type="Constant",
cutoff_smooth_width=0.5,
)
def setUp(self):
"""
builds the test case.
"""
fns = [
os.path.join(inputs_path, "CaCrP2O7_mvc-11955_symmetrized.json"),
os.path.join(inputs_path, "SiC_moissanite_supercell.json"),
os.path.join(inputs_path, "methane.json"),
]
self.frames = [load_json_frame(fn) for fn in fns]
global_species = []
for frame in self.frames:
global_species.extend(frame["atom_types"])
self.global_species = list(np.unique(global_species))
self.hypers = dict(
interaction_cutoff=3.5,
max_radial=6,
max_angular=6,
gaussian_sigma_constant=0.4,
gaussian_sigma_type="Constant",
cutoff_smooth_width=0.5,
)
self.expanded_max_radial = 20
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fn = os.path.join(inputs_path, "CaCrP2O7_mvc-11955_symmetrized.json")
self.frame = load_json_frame(fn)
self.structure = self.frame
self.nl_options = [
dict(name="centers", args={}),
]
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fn = 'reference_data/CaCrP2O7_mvc-11955_symmetrized.json'
self.frames = [load_json_frame(fn)]
fn = 'reference_data/SiC_moissanite_supercell.json'
self.frames += [load_json_frame(fn)]
fn = 'reference_data/methane.json'
self.frames += [load_json_frame(fn)]
self.hypers = {
"interaction_cutoff": 6.0,
"cutoff_smooth_width": 1.0,
"max_radial": 10,
"max_angular": 8,
"gaussian_sigma_type": "Constant",
"gaussian_sigma_constant": 0.5
}
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fn = '../tests/reference_data/CaCrP2O7_mvc-11955_symmetrized.json'
self.frame = load_json_frame(fn)
self.structure = self.frame
self.nl_options = [
dict(name='centers', args=[]),
]
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fn = 'reference_data/CaCrP2O7_mvc-11955_symmetrized.json'
self.frame = load_json_frame(fn)
self.hypers = dict(cutoff=3.,
sorting_algorithm='row_norm',
size=50,
central_decay=0.5,
interaction_cutoff=3,
interaction_decay=-1)
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fn = os.path.join(inputs_path, "CaCrP2O7_mvc-11955_symmetrized.json")
self.frame = load_json_frame(fn)
self.hypers = dict(
cutoff=3.0,
sorting_algorithm="row_norm",
size=50,
central_decay=0.5,
interaction_cutoff=3,
interaction_decay=-1,
)
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fn = '../tests/reference_data/CaCrP2O7_mvc-11955_symmetrized.json'
self.frame = load_json_frame(fn)
self.structure = self.frame
self.cutoff = 3.
self.nl_options = [
dict(name='centers', args=[]),
dict(name='neighbourlist', args=[self.cutoff]),
]
self.pbcs = np.array([[1, 1, 1], [0, 0, 0], [0, 1, 0], [1, 0, 1],
[1, 1, 0], [0, 0, 1], [1, 0, 0],
[0, 1, 0]]).astype(int)
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fn = 'reference_data/inputs/CaCrP2O7_mvc-11955_symmetrized.json'
self.frame = load_json_frame(fn)
self.hypers = dict(
soap_type="PowerSpectrum",
interaction_cutoff=3.5,
max_radial=6,
max_angular=6,
gaussian_sigma_constant=0.4,
gaussian_sigma_type="Constant",
cutoff_smooth_width=0.5,
)
def setUp(self):
"""
builds the test case. Test the order=1 structure manager implementation
against a triclinic crystal.
"""
fns = [
os.path.join(inputs_path, 'CaCrP2O7_mvc-11955_symmetrized.json'),
os.path.join(inputs_path, 'SiC_moissanite_supercell.json'),
os.path.join(inputs_path, 'methane.json'),
]
self.frames = [load_json_frame(fn) for fn in fns]
self.hypers = {
"interaction_cutoff": 6.0,
"cutoff_smooth_width": 1.0,
"max_radial": 10,
"max_angular": 8,
"gaussian_sigma_type": "Constant",
"gaussian_sigma_constant": 0.5
}
