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)