Python Outcar.to_dict 예제들

예제 #1

파일: test_outputs.py 프로젝트: reid-a/jarvis

def test_out():
    assert (round(out.elastic_props()["KV"], 2)) == (87.27)
    out_efg = Outcar(
        os.path.join(os.path.dirname(__file__), "OUTCAR.EFG-JVASP-12148"))
    assert out_efg.efg_tensor_diag[0][0] == -4.766
    assert out_efg.quad_mom[0][0] == 0.023
    assert out_efg.converged == True
    td = out_efg.to_dict()
    fd = Outcar.from_dict(td)

예제 #2

파일: test_outputs.py 프로젝트: zishengz/jarvis

def test_out():
    assert (round(out.elastic_props()["KV"], 2)) == (87.27)
    out_efg = Outcar(
        os.path.join(os.path.dirname(__file__), "OUTCAR.EFG-JVASP-12148"))
    out_efg_raw = Outcar(
        os.path.join(os.path.dirname(__file__),
                     "OUTCAR.EFG-JVASP-12148")).efg_raw_tensor
    assert out_efg.efg_tensor_diag()[0][0] == -4.766
    assert out_efg.efg_tensor_diag(std_conv=False)[0][0] == -4.766
    assert out_efg.quad_mom[0][0] == 0.023
    assert out_efg.converged == True
    td = out_efg.to_dict()
    fd = Outcar.from_dict(td)
    print("out_efg_raw", (out_efg_raw))
    print()
    print("out_efg_raw", np.linalg.eig(out_efg_raw)[0])
    print()
    print("out_efg", out_efg.efg_tensor_diag())
    print()