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()