def _test_analysis(self):
"""
analysi
"""
dirc = os.path.join(self.PATH, "Fe-Ni_02")
four_sub = [0, 1, 3, 27, 28]
energies = os.path.join(dirc, "energies.txt")
inc, exc = parse_atat.get_ids_from_energies(energies, four_sub)
print(exc)
dirc = os.path.join(self.PATH, "Fe-Ni_02")
analysis = parse_atat.Analysis.from_dirc(dirc)
path = os.path.join(dirc, "reproduce_energy.txt")
analysis.set_cvm_enthalpy(path)
pre = r"""
\documentclass[12pt,a4paper]{report}
\usepackage[dvipdfmx]{graphicx}
\usepackage{longtable}
%\usepackage{amsmath}
\begin{document}
{
\begin{center}
\small
\begin{longtable}{cccc|c}
\caption{Arrangement of elements and formation enthalpy.}\\
Formula & Space Grope & lattice & sites & $\Delta H$ \\
& & parameters & & ($\Delta H_{CVM}$)\\
\hline\hline
\endhead
"""[
1:
]
end = r"""
\hline
\end{longtable}
\end{center}
\end{document}
"""[
1:
]
lines = pre
lines += analysis.to_tex_form(form_key=["Fe", "Ni"].index, id_order=inc)
lines += end
with open(os.path.join(dirc, "inc.tex"), "w") as wfile:
wfile.write(lines)
lines = pre
lines = analysis.to_tex_form(form_key=["Fe", "Ni"].index, id_order=exc)
lines += end
with open(os.path.join(dirc, "exc.tex"), "w") as wfile:
wfile.write(lines)
def test_get_volume(self):
"""
体積と磁気モーメントの情報も読み取りたい
"""
dirc = os.path.join(self.PATH, 'Fe-Ni_02')
four_sub = [0, 1, 3, 27, 28]
energies = os.path.join(dirc, 'energies.txt')
inc, exc = parse_atat.get_ids_from_energies(energies, four_sub)
print(exc)
dirc = os.path.join(self.PATH, 'Fe-Ni_02')
analysis = parse_atat.Analysis.from_dirc(dirc)
def _test_get_volume(self):
"""
体積と磁気モーメントの情報も読み取りたい
"""
dirc = os.path.join(self.PATH, "Fe-Ni_02")
four_sub = [0, 1, 3, 27, 28]
energies = os.path.join(dirc, "energies.txt")
inc, exc = parse_atat.get_ids_from_energies(energies, four_sub)
# 160427
out = [
0,
1,
3,
27,
28,
2,
4,
5,
7,
8,
9,
11,
13,
14,
16,
17,
18,
19,
20,
22,
23,
25,
26,
34,
36,
39,
42,
43,
44,
46,
48,
52,
67,
74,
75,
76,
78,
79,
80,
83,
84,
87,
88,
89,
96,
97,
99,
101,
102,
103,
104,
114,
137,
142,
144,
180,
183,
184,
187,
188,
192,
196,
199,
211,
212,
229,
235,
274,
284,
293,
303,
306,
315,
319,
324,
326,
330,
331,
335,
336,
346,
349,
354,
435,
438,
440,
454,
455,
456,
457,
459,
461,
468,
469,
472,
476,
480,
485,
490,
495,
501,
502,
518,
542,
545,
546,
690,
851,
868,
910,
912,
1134,
]
assert inc == out
out = [
21,
24,
50,
51,
129,
153,
195,
209,
216,
219,
256,
314,
470,
475,
486,
489,
499,
549,
568,
608,
616,
619,
970,
977,
]
assert exc == out
dirc = os.path.join(self.PATH, "Fe-Ni_02")
analysis = parse_atat.Analysis.from_dirc(dirc)