def setUp(self):
with open(os.path.join(test_dir, "cohp.json"), "r") as f:
self.cohp = Cohp.from_dict(json.load(f))
self.cohp_only = Cohp(self.cohp.efermi, self.cohp.energies,
self.cohp.cohp)
with open(os.path.join(test_dir, "coop.json"), "r") as f:
self.coop = Cohp.from_dict(json.load(f))
def setUp(self):
with open(os.path.join(test_dir, "cohp.json"), "r") as f:
self.cohp = Cohp.from_dict(json.load(f))
self.cohp_only = Cohp(self.cohp.efermi,
self.cohp.energies,
self.cohp.cohp)
with open(os.path.join(test_dir, "coop.json"), "r") as f:
self.coop = Cohp.from_dict(json.load(f))
from pymatgen.electronic_structure.cohp import Cohp
from pymatgen.electronic_structure.plotter import CohpPlotter
from pymatgen.io.lobster import Cohpcar
COHPCAR_path = "E:/Python/pymatgen-master/test_files/cohp/COHPCAR.lobster"
cohpcar = Cohpcar(filename=COHPCAR_path)
cdata = cohpcar.cohp_data
cdata_processed = {}
#测试上传是否成功
for key in cdata:
c = cdata[key]
c["efermi"] = 0
c["energies"] = cohpcar.energies
c["are_coops"] = False
cdata_processed[key] = Cohp.from_dict(c)
cp = CohpPlotter()
cp.add_cohp_dict(cdata_processed)
x = cp.get_plot()
x.ylim([-6, 6])
x.show()