def setUp(self):
filepath = os.path.join(test_dir, "complete_cohp_lobster.json")
with open(filepath, "r") as f:
self.cohp_lobster_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "complete_coop_lobster.json")
with open(filepath, "r") as f:
self.coop_lobster_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "complete_cohp_lmto.json")
with open(filepath, "r") as f:
self.cohp_lmto_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "COPL.BiSe")
structure = os.path.join(test_dir, "CTRL.BiSe")
self.cohp_lmto = CompleteCohp.from_file("lmto",
filename=filepath,
structure_file=structure)
filepath = os.path.join(test_dir, "COHPCAR.lobster")
structure = os.path.join(test_dir, "POSCAR")
self.cohp_lobster = CompleteCohp.from_file("lobster",
filename=filepath,
structure_file=structure)
filepath = os.path.join(test_dir, "COOPCAR.lobster.BiSe")
structure = os.path.join(test_dir, "POSCAR.BiSe")
self.coop_lobster = CompleteCohp.from_file("lobster",
filename=filepath,
structure_file=structure,
are_coops=True)
def setUp(self):
path = os.path.join(test_dir, "cohp", "complete_cohp_lobster.json")
with open(os.path.join(path), "r") as f:
self.cohp = CompleteCohp.from_dict(json.load(f))
path = os.path.join(test_dir, "cohp", "complete_coop_lobster.json")
with open(os.path.join(path), "r") as f:
self.coop = CompleteCohp.from_dict(json.load(f))
self.cohp_plot = CohpPlotter(zero_at_efermi=False)
self.coop_plot = CohpPlotter(are_coops=True)
def setUp(self):
path = os.path.join(test_dir, "cohp", "complete_cohp_lobster.json")
with open(os.path.join(path), "r") as f:
self.cohp = CompleteCohp.from_dict(json.load(f))
path = os.path.join(test_dir, "cohp", "complete_coop_lobster.json")
with open(os.path.join(path), "r") as f:
self.coop = CompleteCohp.from_dict(json.load(f))
self.cohp_plot = CohpPlotter(zero_at_efermi=False)
self.coop_plot = CohpPlotter(are_coops=True)
warnings.simplefilter("ignore")
def setUp(self):
path = os.path.join(PymatgenTest.TEST_FILES_DIR, "cohp",
"complete_cohp_lobster.json")
with open(os.path.join(path)) as f:
self.cohp = CompleteCohp.from_dict(json.load(f))
path = os.path.join(PymatgenTest.TEST_FILES_DIR, "cohp",
"complete_coop_lobster.json")
with open(os.path.join(path)) as f:
self.coop = CompleteCohp.from_dict(json.load(f))
self.cohp_plot = CohpPlotter(zero_at_efermi=False)
self.coop_plot = CohpPlotter(are_coops=True)
warnings.simplefilter("ignore")
def setUp(self):
filepath = os.path.join(test_dir, "complete_cohp_lobster.json")
with open(filepath, "r") as f:
self.cohp_lobster_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "complete_coop_lobster.json")
with open(filepath, "r") as f:
self.coop_lobster_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "complete_cohp_lmto.json")
with open(filepath, "r") as f:
self.cohp_lmto_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "complete_cohp_orbitalwise.json")
with open(filepath, "r") as f:
self.cohp_orb_dict = CompleteCohp.from_dict(json.load(f))
# Lobster 3.0
filepath = os.path.join(test_dir, "complete_cohp_forb.json")
with open(filepath, "r") as f:
self.cohp_lobster_forb_dict = CompleteCohp.from_dict(json.load(f))
# Lobster 2.0
filepath = os.path.join(test_dir, "COPL.BiSe")
structure = os.path.join(test_dir, "CTRL.BiSe")
self.cohp_lmto = CompleteCohp.from_file(
"lmto", filename=filepath, structure_file=structure
)
filepath = os.path.join(test_dir, "COHPCAR.lobster")
structure = os.path.join(test_dir, "POSCAR")
self.cohp_lobster = CompleteCohp.from_file(
"lobster", filename=filepath, structure_file=structure
)
filepath = os.path.join(test_dir, "COOPCAR.lobster.BiSe")
structure = os.path.join(test_dir, "POSCAR.BiSe")
self.coop_lobster = CompleteCohp.from_file(
"lobster", filename=filepath, structure_file=structure, are_coops=True
)
filepath = os.path.join(test_dir, "COHPCAR.lobster.orbitalwise")
structure = os.path.join(test_dir, "POSCAR.orbitalwise")
self.cohp_orb = CompleteCohp.from_file(
"lobster", filename=filepath, structure_file=structure
)
filepath = os.path.join(test_dir, "COHPCAR.lobster.notot.orbitalwise")
self.cohp_notot = CompleteCohp.from_file(
"lobster", filename=filepath, structure_file=structure
)
# Lobster 3.0
filepath = os.path.join(test_dir, "COHPCAR.lobster.Na2UO4")
structure = os.path.join(test_dir, "POSCAR.Na2UO4")
self.cohp_lobster_forb = CompleteCohp.from_file(
"lobster", filename=filepath, structure_file=structure
)
def setUp(self):
filepath = os.path.join(test_dir, "complete_cohp_lobster.json")
with open(filepath, "r") as f:
self.cohp_lobster_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "complete_coop_lobster.json")
with open(filepath, "r") as f:
self.coop_lobster_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "complete_cohp_lmto.json")
with open(filepath, "r") as f:
self.cohp_lmto_dict = CompleteCohp.from_dict(json.load(f))
filepath = os.path.join(test_dir, "complete_cohp_orbitalwise.json")
with open(filepath, "r") as f:
self.cohp_orb_dict = CompleteCohp.from_dict(json.load(f))
# Lobster 3.0
filepath = os.path.join(test_dir, "complete_cohp_forb.json")
with open(filepath, "r") as f:
self.cohp_lobster_forb_dict = CompleteCohp.from_dict(json.load(f))
# Lobster 2.0
filepath = os.path.join(test_dir, "COPL.BiSe")
structure = os.path.join(test_dir, "CTRL.BiSe")
self.cohp_lmto = CompleteCohp.from_file("lmto", filename=filepath,
structure_file=structure)
filepath = os.path.join(test_dir, "COHPCAR.lobster")
structure = os.path.join(test_dir, "POSCAR")
self.cohp_lobster = CompleteCohp.from_file("lobster",
filename=filepath,
structure_file=structure)
filepath = os.path.join(test_dir, "COOPCAR.lobster.BiSe")
structure = os.path.join(test_dir, "POSCAR.BiSe")
self.coop_lobster = CompleteCohp.from_file("lobster",
filename=filepath,
structure_file=structure,
are_coops=True)
filepath = os.path.join(test_dir, "COHPCAR.lobster.orbitalwise")
structure = os.path.join(test_dir, "POSCAR.orbitalwise")
self.cohp_orb = CompleteCohp.from_file("lobster",
filename=filepath,
structure_file=structure)
filepath = os.path.join(test_dir, "COHPCAR.lobster.notot.orbitalwise")
self.cohp_notot = CompleteCohp.from_file("lobster",
filename=filepath,
structure_file=structure)
# Lobster 3.0
filepath = os.path.join(test_dir, "COHPCAR.lobster.Na2UO4")
structure = os.path.join(test_dir, "POSCAR.Na2UO4")
self.cohp_lobster_forb = CompleteCohp.from_file("lobster", filename=filepath, structure_file=structure)