def test_elastic_constants_lammpslib(self):
"""Test the get_elastic_constants() function using lammpslib.
If lammps crashes, check "lammps.log" file in the tests directory
See lammps and ASE documentation on how to make lammpslib work
"""
print("WARNING: In case lammps crashes no error message is printed: ",
"check 'lammps.log' file in test folder")
target_values = np.array([
3.14339177996466, # alat
523.0266819809012, # C11
202.1786296941397, # C12
160.88179872237012
]) # C44 for eam4
pot_name = "w_eam4.fs"
lammps = LAMMPSlib(
lmpcmds=["pair_style eam/fs",
"pair_coeff * * %s W" % pot_name],
atom_types={'W': 1},
keep_alive=True,
log_file="lammps.log")
obtained_values = sd.get_elastic_constants(calculator=lammps,
delta=1.0e-3)
os.remove("lammps.log")
self.assertArrayAlmostEqual(obtained_values, target_values, tol=1e-4)
def test_elastic_constants_EAM(self):
"""Test the get_elastic_constants() function using matscipy EAM calculator."""
target_values = np.array([
3.14339177996466, # alat
523.0266819809012, # C11
202.1786296941397, # C12
160.88179872237012
]) # C44 for eam4
pot_name = "w_eam4.fs"
calc_EAM = EAM(pot_name)
obtained_values = sd.get_elastic_constants(calculator=calc_EAM,
delta=1.0e-3)
self.assertArrayAlmostEqual(obtained_values, target_values, tol=1e-4)