def test_add_fitting_flags():
data = {
"species": ["H core", "He core", "B core"],
"2body": {
"0-1": {
"lj_A": 1.0,
"lj_B": 2.0,
"lj_rmax": 12.0
},
"0-2": {
"lj_A": 3.0,
"lj_B": 4.0,
"lj_rmax": 12.0
},
},
}
fitting_data = {
"species": ["H core", "He core", "B core"],
"2body": {
"0-1": ["lj_B"],
"0-2": ["lj_A"]
},
}
output = PotentialWriterLJ().create_content(data,
fitting_data=fitting_data)
expected = dedent("""\
lennard 12 6
H core He core 1.00000000E+00 2.00000000E+00 12.00000 0 1
lennard 12 6
H core B core 3.00000000E+00 4.00000000E+00 12.00000 1 0""")
assert output.content == expected
def test_basic():
data = {
"species": ["H core", "He core"],
"2body": {
"0-1": {
"lj_A": 1.0,
"lj_B": 2.0,
"lj_rmax": 12.0
}
},
}
output = PotentialWriterLJ().create_content(data)
expected = dedent("""\
lennard 12 6
H core He core 1.00000000E+00 2.00000000E+00 12.00000""")
assert output.content == expected
def test_additional_args():
data = {
"species": ["Fe core", "B core"],
"2body": {
"0-1": {
"lj_m": 10,
"lj_n": 5,
"lj_A": 1.0,
"lj_B": 2.0,
"lj_rmin": 3.0,
"lj_rmax": 12.0,
}
},
}
output = PotentialWriterLJ().create_content(data)
expected = dedent("""\
lennard 10 5
Fe core B core 1.00000000E+00 2.00000000E+00 3.00000 12.00000""")
assert output.content == expected
def test_read_existing():
content = dedent("""\
variables
shift
end
lennard 12 6
H core He shell 1.00000000E+00 2.00000000E+00 12.00000 0 1
H core H core 3.00000000E+00 4.00000000E+00 12.00000 0 1
lennard 10 5
H B 5.00000000E+00 6.00000000E+00 0.00 12.00000 1 0
dump fitting.grs
""")
data = PotentialWriterLJ().read_exising(content.splitlines())
assert data == {
"species": ["B core", "H core", "He shell"],
"2body": {
"1-2": {
"lj_m": 12,
"lj_n": 6,
"lj_A": 1.0,
"lj_B": 2.0,
"lj_rmax": 12.0
},
"1-1": {
"lj_m": 12,
"lj_n": 6,
"lj_A": 3.0,
"lj_B": 4.0,
"lj_rmax": 12.0
},
"1-0": {
"lj_m": 10,
"lj_n": 5,
"lj_A": 5.0,
"lj_B": 6.0,
"lj_rmin": 0.0,
"lj_rmax": 12.0,
},
},
}
def test_filter():
data = {
"species": ["H core", "He core", "B core"],
"2body": {
"0-1": {
"lj_A": 1.0,
"lj_B": 2.0,
"lj_rmax": 12.0
},
"0-2": {
"lj_A": 3.0,
"lj_B": 4.0,
"lj_rmax": 12.0
},
},
}
output = PotentialWriterLJ().create_content(data, ["H core", "B core"])
expected = dedent("""\
lennard 12 6
H core B core 3.00000000E+00 4.00000000E+00 12.00000""")
assert output.content == expected
def test_validation():
with pytest.raises(Exception):
PotentialWriterLJ().create_content({})
with pytest.raises(Exception):
PotentialWriterLJ().create_content({"atoms": {"abc": {}}})