def test_vasp_set_w_options():
parsed_args = parse_args(["vs",
"--poscar", "POSCAR-tmp",
"-t", "band",
"-x", "pbesol",
"-k", "4.2",
"--potcar", "Mg_pv", "O_h",
"--user_incar_settings", "LREAD", "F",
"-d", "c",
"--vasprun", "vasprun_1",
"--outcar", "OUTCAR_1",
"--options", "encut", "800",
"--uniform_kpt_mode",
"--file_transfer", "WAVECAR", "C",
])
expected = Namespace(
poscar=Path("POSCAR-tmp"),
task=Task.band,
xc=Xc.pbesol,
kpt_density=4.2,
overridden_potcar=["Mg_pv", "O_h"],
user_incar_settings=["LREAD", "F"],
prev_dir=Path("c"),
vasprun=Path("vasprun_1"),
outcar=Path("OUTCAR_1"),
options=["encut", "800"],
uniform_kpt_mode=True,
file_transfer_type=["WAVECAR", "C"],
func=parsed_args.func,
)
assert parsed_args == expected
def test_plot_dos_w_options():
parsed_args = parse_args(["pd",
"--vasprun", "vasprun_1",
"--outcar", "OUTCAR_1",
"-t", "atoms",
"-l", "False",
"-c", "False",
"--x_range", "-1.0", "1.0",
"-y", "-5.0", "5.0",
"--target", "1", "2",
"--filename", "dos_1.pdf",
"-b", "-1"
])
expected = Namespace(
vasprun=Path("vasprun_1"),
outcar=Path("OUTCAR_1"),
type=AtomGroupingType.atoms,
legend=False,
crop_first_value=False,
x_range=[-1.0, 1.0],
y_max_ranges=[-5.0, 5.0],
target=["1", "2"],
filename="dos_1.pdf",
base_energy=-1.0,
func=parsed_args.func,
)
assert parsed_args == expected
def test_get_poscars_wo_options():
parsed_args = parse_args(["gp", "-m", "mp-1234"])
# func is a pointer so need to point the same address.
expected = Namespace(poscar="POSCAR",
prior_info=Path("prior_info.yaml"),
mpid="mp-1234",
func=parsed_args.func)
assert parsed_args == expected
def test_structure_info_w_options():
parsed_args = parse_args(["si", "-p", "a", "-s", "1", "-a", "2", "-c"])
expected = Namespace(poscar="a",
symprec=1.0,
angle_tolerance=2.0,
show_conventional=True,
func=parsed_args.func)
assert parsed_args == expected
def test_structure_info_wo_options():
parsed_args = parse_args(["si"])
expected = Namespace(poscar="POSCAR",
symprec=defaults.symmetry_length_tolerance,
angle_tolerance=defaults.symmetry_angle_tolerance,
show_conventional=False,
func=parsed_args.func)
assert parsed_args == expected
def test_band_edge_wo_options():
parsed_args = parse_args(["be"])
# func is a pointer so need to point the same address.
expected = Namespace(
vasprun=defaults.vasprun,
outcar=defaults.outcar,
func=parsed_args.func,
)
assert parsed_args == expected
def test_get_poscars_w_options():
parsed_args = parse_args(
["get_poscar", "-p", "a", "-m", "123", "-pi", "b.yaml"])
expected = Namespace(poscar="a",
prior_info=Path("b.yaml"),
mpid="123",
func=parsed_args.func)
assert parsed_args == expected
def test_plot_absorption_wo_options():
parsed_args = parse_args(["pa"])
expected = Namespace(vasprun=defaults.vasprun,
outcar=defaults.outcar,
filename="absorption.pdf",
y_ranges=[10**3, 10**8],
calc_kk=False,
ita=0.01,
func=parsed_args.func)
assert parsed_args == expected
def test_plot_band_wo_options():
parsed_args = parse_args(["pb"])
# func is a pointer so need to point the same address.
expected = Namespace(
vasprun=defaults.vasprun,
kpoints_filename="KPOINTS",
y_range=[-10.0, 10.0],
filename="band.pdf",
func=parsed_args.func,
)
assert parsed_args == expected
def test_band_edge_w_options():
parsed_args = parse_args(["be",
"--vasprun", "vasprun_1",
"--outcar", "OUTCAR_1",
])
expected = Namespace(
vasprun=Path("vasprun_1"),
outcar=Path("OUTCAR_1"),
func=parsed_args.func,
)
assert parsed_args == expected
def test_plot_absorption_w_options():
parsed_args = parse_args([
"pa", "--vasprun", "vasprun_1", "--outcar", "OUTCAR_1", "-f", "a",
"-y", "-5.0", "5.0", "-ckk", "-i", "0.1"
])
expected = Namespace(vasprun=Path("vasprun_1"),
outcar=Path("OUTCAR_1"),
filename="a",
y_ranges=[10**-5.0, 10**5.0],
calc_kk=True,
ita=0.1,
func=parsed_args.func)
assert parsed_args == expected
def test_plot_dos_wo_options():
parsed_args = parse_args(["pd"])
# func is a pointer so need to point the same address.
expected = Namespace(
vasprun=defaults.vasprun,
outcar=defaults.outcar,
type=AtomGroupingType.non_equiv_sites,
legend=True,
crop_first_value=True,
x_range=None,
y_max_ranges=None,
target=None,
filename="dos.pdf",
base_energy=None,
func=parsed_args.func,
)
assert parsed_args == expected
def test_plot_band_w_options():
parsed_args = parse_args(["pb",
"--vasprun", "vasprun_1",
"--kpoints", "KPOINTS_1",
"--y_range", "-1.0", "1.0",
"--filename", "band_1.pdf",
])
expected = Namespace(
vasprun=Path("vasprun_1"),
kpoints_filename="KPOINTS_1",
y_range=[-1.0, 1.0],
filename="band_1.pdf",
func=parsed_args.func,
)
assert parsed_args == expected
def test_vasp_set_wo_options():
parsed_args = parse_args(["vs"])
# func is a pointer so need to point the same address.
expected = Namespace(
poscar=Path("POSCAR"),
task=defaults.task,
xc=defaults.xc,
kpt_density=None,
overridden_potcar=defaults.overridden_potcar,
user_incar_settings=None,
prev_dir=None,
vasprun=defaults.vasprun,
outcar=defaults.outcar,
options=None,
uniform_kpt_mode=False,
file_transfer_type=None,
func=parsed_args.func,
)
assert parsed_args == expected
def test_integration(tmpdir):
tmpdir.chdir()
os.chdir(tmpdir)
tmpdir.join("vise.yaml").write("""
kpoint_density: 0.5
overridden_potcar:
O_h
dos_step_size: 0.01
band_mesh_distance: 0.25
str_opt_encut_factor: 1.5
ldauu:
Mn: 10
ldaul:
Mn: 4
potcar_set: mp
user_incar_settings:
ISPIN: 2
options:
cutoff_energy: 1000
""")
from vise.cli.main import parse_args
tmpdir.join("POSCAR").write("""Mn1 O1
1.0
0.000000 2.123447 2.123447
2.123447 0.000000 2.123447
2.123447 2.123447 0.000000
Mn O
1 1
direct
0.000000 0.000000 0.000000 Mn
0.500000 0.500000 0.500000 O
""")
args = parse_args(["vs", "-t", "band"])
args.func(args)
incar = tmpdir.join("INCAR")
incar_expected = """# algorithm
ALGO = Normal
# accuracy
PREC = Normal
LREAL = False
EDIFF = 1e-05
ENCUT = 1000
LASPH = True
NELM = 100
# ionic relaxation
ISIF = 0
IBRION = 2
NSW = 0
# occupation
ISMEAR = 0
SIGMA = 0.1
# spin
ISPIN = 2
# IO control
LWAVE = False
LCHARG = False
# analyzer
NBANDS = 23
LORBIT = 10
# hubbard u
LDAU = True
LDAUTYPE = 2
LMAXMIX = 4
LDAUPRINT = 1
LDAUL = 4 -1
LDAUU = 10 0
# parallel
KPAR = 2"""
assert incar.read() == incar_expected
potcar = tmpdir.join("POTCAR")
potcar_expected = """ PAW_PBE Mn_pv 02Aug2007
13.0000000000000
parameters from PSCTR are:
VRHFIN =Mn: 3p4s3d
TITEL = PAW_PBE Mn_pv 02Aug2007
POMASS = 54.938; ZVAL = 13.000 mass and valenz
ENMAX = 269.864; ENMIN = 202.398 eV
END of PSCTR-controll parameters
PAW_PBE O_h 06Feb2004
6.00000000000000
parameters from PSCTR are:
VRHFIN =O: s2p4
TITEL = PAW_PBE O_h 06Feb2004
POMASS = 16.000; ZVAL = 6.000 mass and valenz
ENMAX = 700.000; ENMIN = 500.000 eV
END of PSCTR-controll parameters
"""
assert potcar.read() == potcar_expected
kpoints = tmpdir.join("KPOINTS")
kpoints_expected = """k-path added by seekpath. Formula: MnO SG: 225
23
Reciprocal
0.00000000000000000 0.00000000000000000 0.00000000000000000 1 None
0.50000000000000000 0.00000000000000000 0.00000000000000000 4 None
0.50000000000000000 0.50000000000000000 0.00000000000000000 3 None
0.00000000000000000 0.00000000000000000 0.00000000000000000 0 GAMMA
0.12500000000000000 0.00000000000000000 0.12500000000000000 0
0.25000000000000000 0.00000000000000000 0.25000000000000000 0
0.37500000000000000 0.00000000000000000 0.37500000000000000 0
0.50000000000000000 0.00000000000000000 0.50000000000000000 0 X
0.62500000000000000 0.25000000000000000 0.62500000000000000 0 U
0.37500000000000000 0.37500000000000000 0.75000000000000000 0 K
0.29999999999999999 0.29999999999999999 0.59999999999999998 0
0.22500000000000001 0.22500000000000001 0.45000000000000001 0
0.14999999999999999 0.14999999999999999 0.29999999999999999 0
0.07500000000000001 0.07500000000000001 0.15000000000000002 0
0.00000000000000000 0.00000000000000000 0.00000000000000000 0 GAMMA
0.12500000000000000 0.12500000000000000 0.12500000000000000 0
0.25000000000000000 0.25000000000000000 0.25000000000000000 0
0.37500000000000000 0.37500000000000000 0.37500000000000000 0
0.50000000000000000 0.50000000000000000 0.50000000000000000 0 L
0.50000000000000000 0.41666666666666669 0.58333333333333337 0
0.50000000000000000 0.33333333333333337 0.66666666666666663 0
0.50000000000000000 0.25000000000000000 0.75000000000000000 0 W
0.50000000000000000 0.00000000000000000 0.50000000000000000 0 X
"""
assert kpoints.read() == kpoints_expected
def test_make_atom_poscars_w_options():
parsed_args = parse_args(["map", "-d", "a", "-e", "H", "He"])
expected = Namespace(dirname=Path("a"),
elements=[Element.H, Element.He],
func=parsed_args.func)
assert parsed_args == expected
def test_make_atom_poscars_wo_options():
parsed_args = parse_args(["map"])
expected = Namespace(dirname=Path.cwd(),
elements=None,
func=parsed_args.func)
assert parsed_args == expected
