コード例 #1
0
 def test_from_path(self):
     test_dir = os.path.join(PymatgenTest.TEST_FILES_DIR, "bader")
     analysis = BaderAnalysis.from_path(test_dir)
     chgcar = os.path.join(test_dir, "CHGCAR.gz")
     chgref = os.path.join(test_dir, "_CHGCAR_sum.gz")
     analysis0 = BaderAnalysis(chgcar_filename=chgcar,
                               chgref_filename=chgref)
     charge = np.array(analysis.summary["charge"])
     charge0 = np.array(analysis0.summary["charge"])
     self.assertTrue(np.allclose(charge, charge0))
     if os.path.exists("CHGREF"):
         os.remove("CHGREF")