def test_str2(self):
from phenum.makeStr import run
from os import system
if os.path.isfile("to-relax.cfg"):
system("rm to-relax.cfg")
args = {
"structures": [1, 2],
"debug": False,
"examples": False,
"displace": 0.0,
"input": "tests/enumeration/sc_1/enum.out_100",
"mink": True,
"species": ["Al", "Cu", "Ni"],
"verbose": None,
"outfile": "to-relax.cfg",
"rattle": 0.0,
"species_mapping": {
0: 1,
1: 2
},
"config": "t",
"remove_zeros": True
}
run(args)
self._compare_files("to-relax.cfg",
"tests/enumeration/sc_1/to-relax.cfg_2")
system("rm to-relax.cfg")
def test_str20(self):
from phenum.makeStr import run
from os import system
args = {
"structures": ['1', '3'],
"debug": False,
"examples": False,
"displace": 0.0,
"input": "tests/enumeration/fcc_1/enum.out_2_6",
"mink": True,
"species": ['H', 'Pt'],
"verbose": None,
"outfile": "vasp.{}",
"rattle": 0.0,
"species_mapping": None,
"config": "f",
"remove_zeros": True
}
run(args)
system("rm vasp*")
def test_str17(self):
from phenum.makeStr import run
from os import system
args = {
"structures": ['bite'],
"debug": False,
"examples": False,
"displace": 0.0,
"input": "tests/enumeration/fcc_1/enum.out_2_6",
"mink": True,
"species": ['H', 'Pt'],
"verbose": None,
"outfile": "vasp.{}",
"rattle": 0.0,
"species_mapping": None,
"config": "f",
"remove_zeros": True
}
with pytest.raises(ValueError):
run(args)
def test_str23(self):
from phenum.makeStr import run
from os import system
args = {
"structures": [1],
"debug": False,
"examples": False,
"displace": 0.0,
"input": "tests/enumeration/sc_1/enum.out_100",
"mink": True,
"species": ['H', 'Pt'],
"verbose": None,
"outfile": "vasp.{}",
"rattle": 0.0,
"species_mapping": None,
"config": "f",
"remove_zeros": "t"
}
run(args)
self._compare_files("vasp.{}".format(args["structures"][0]),
"tests/enumeration/sc_1/vasp.rm_zeros")
system("rm vasp*")
def test_str21(self):
from phenum.makeStr import run
from os import system
args = {
"structures": ['1', '175'],
"debug": False,
"examples": False,
"displace": 0.0,
"input": "tests/enumeration/hcp_1/enum.out_1_4",
"mink": True,
"species": None,
"verbose": None,
"outfile": "vasp.{}",
"rattle": 0.0,
"species_mapping": None,
"config": "f",
"remove_zeros": "t"
}
run(args)
for i in [1, 45, 90, 175]:
self._compare_files(
"vasp.{}".format(i),
"tests/enumeration/hcp_1/vasp.{}.fin".format(i))
system("rm vasp*")
def test_str24(self):
from phenum.makeStr import run
from os import system
args = None
with pytest.raises(ValueError):
run(args)