def test_str1(self):
from phenum.makeStr import _make_structures
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": None,
"verbose": None,
"outfile": "to-relax.cfg",
"rattle": 0.0,
"mapping": None,
"config": "t",
"remove_zeros": True
}
_make_structures(args)
self._compare_files("to-relax.cfg",
"tests/enumeration/sc_1/to-relax.cfg_1")
system("rm to-relax.cfg")
def test_str3(self):
from phenum.makeStr import _make_structures
from os import system
args = {
"structures": [33],
"debug": False,
"examples": False,
"displace": 0.0,
"input": "tests/enumeration/sc_1/enum.out_100",
"mink": True,
"species": None,
"verbose": None,
"outfile": "vasp.{}",
"rattle": 0.0,
"species_mapping": None,
"config": "f",
"remove_zeros": True
}
_make_structures(args)
self._compare_files("vasp.{}".format(args["structures"][0]),
"tests/enumeration/sc_1/vasp.000033")
system("rm vasp*")