def test_potcar_map(self):
fe_potcar = zopen(os.path.join(test_dir, "POT_GGA_PAW_PBE", "POTCAR.Fe_pv.gz")).read()
# specify V instead of Fe - this makes sure the test won't pass if the
# code just grabs the POTCAR from the config file (the config file would
# grab the V POTCAR)
potcar = Potcar(["V"], sym_potcar_map={"V": fe_potcar})
self.assertEqual(potcar.symbols, ["Fe_pv"], "Wrong symbols read in " "for POTCAR")
def test_potcar_map(self):
fe_potcar = zopen(os.path.join(test_dir, "POT_GGA_PAW_PBE",
"POTCAR.Fe_pv.gz")).read()
#specify V instead of Fe - this makes sure the test won't pass if the
#code just grabs the POTCAR from the config file (the config file would
#grab the V POTCAR)
potcar = Potcar(["V"], sym_potcar_map={"V": fe_potcar})
self.assertEqual(potcar.symbols, ["Fe_pv"], "Wrong symbols read in "
"for POTCAR")
def string_list_in_file(s_list, filename, ignore_case=True):
#based on Michael's code
"""
args ->
s_list (str) : a list of strings in the file
filename (str) : is the absolute path of the file that is analyzed
Returns the strings that matched...
Note: this is going to be slow as mud for huge files (e.g., OUTCAR)
Using grep via subprocess might be better, but has dependency of
shell (i.e., non-windows)
"""
matches = set()
with zopen(filename, 'r') as f:
for line in f:
for s in s_list:
if (ignore_case and s.lower() in line.lower()) or s in line:
matches.add(s)
if len(matches) == len(s_list):
return s_list
return list(matches)
def string_list_in_file(s_list, filename, ignore_case=True):
#based on Michael's code
"""
args ->
s_list (str) : a list of strings in the file
filename (str) : is the absolute path of the file that is analyzed
Returns the strings that matched...
Note: this is going to be slow as mud for huge files (e.g., OUTCAR)
Using grep via subprocess might be better, but has dependency of
shell (i.e., non-windows)
"""
matches = set()
with zopen(filename, 'r') as f:
for line in f:
for s in s_list:
if (ignore_case and s.lower() in line.lower()) or s in line:
matches.add(s)
if len(matches) == len(s_list):
return s_list
return list(matches)
def setUp(self):
with zopen(os.path.join(test_dir, "POT_GGA_PAW_PBE", "POTCAR.Mn_pv.gz"), "r") as f:
self.psingle = PotcarSingle(f.read())
def setUp(self):
with zopen(
os.path.join(test_dir, "POT_GGA_PAW_PBE", "POTCAR.Mn_pv.gz"),
'r') as f:
self.psingle = PotcarSingle(f.read())
