/
test_outcar.py
716 lines (688 loc) · 31.6 KB
/
test_outcar.py
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# coding: utf-8
# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
# Distributed under the terms of "New BSD License", see the LICENSE file.
import unittest
import os
import posixpath
import numpy as np
from pyiron.vasp.outcar import Outcar
class TestOutcar(unittest.TestCase):
@classmethod
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.file_list = list()
cls.outcar_parser = Outcar()
# file_list = ["OUTCAR_1", "OUTCAR_2", "OUTCAR_3", "OUTCAR_4", "OUTCAR_5", "OUTCAR_6", "OUTCAR_7"]
file_list = os.listdir(
os.path.abspath(
os.path.join(
cls.file_location, "../static/vasp_test_files/outcar_samples"
)
)
)
file_list = sorted(file_list)
for f in file_list:
direc = os.path.abspath(
os.path.join(
cls.file_location, "../static/vasp_test_files/outcar_samples"
)
)
filename = posixpath.join(direc, f)
cls.file_list.append(filename)
def test_from_file(self):
for filename in self.file_list:
self.outcar_parser.from_file(filename=filename)
type_dict = dict()
type_dict["energies"] = np.ndarray
type_dict["scf_energies"] = list
type_dict["forces"] = np.ndarray
type_dict["positions"] = np.ndarray
type_dict["cells"] = np.ndarray
type_dict["steps"] = np.ndarray
type_dict["temperatures"] = np.ndarray
type_dict["time"] = np.ndarray
type_dict["fermi_level"] = float
type_dict["scf_dipole_moments"] = list
type_dict["kin_energy_error"] = float
type_dict["stresses"] = np.ndarray
type_dict["irreducible_kpoints"] = tuple
type_dict["pressures"] = np.ndarray
type_dict["energies_int"] = np.ndarray
type_dict["energies_zero"] = np.ndarray
parse_keys = self.outcar_parser.parse_dict.keys()
for key, value in type_dict.items():
self.assertTrue(key in parse_keys)
try:
self.assertIsInstance(self.outcar_parser.parse_dict[key], value)
except AssertionError:
if int(filename.split("/OUTCAR_")[-1]) == 8:
self.assertEqual(key, "fermi_level")
else:
print(key, self.outcar_parser.parse_dict[key])
raise AssertionError("{} has the wrong type".format(key))
def test_get_positions_and_forces(self):
for filename in self.file_list:
output = self.outcar_parser.get_positions_and_forces(filename)
self.assertIsInstance(output[0], np.ndarray)
self.assertIsInstance(output[1], np.ndarray)
self.assertEqual(len(output[0]), len(output[1]))
if int(filename.split("/OUTCAR_")[-1]) == 1:
positions = np.array(
[
[
[0.0, 0.0, 0.0],
[1.85, 1.85, 0.0],
[1.85, 0.0, 1.85],
[0.0, 1.85, 1.85],
]
]
)
forces = np.array(
[
[
[-0.0, 0.0, 0.0],
[-0.0, 0.0, 0.0],
[0.0, 0.0, 0.0],
[0.0, -0.0, -0.0],
]
]
)
self.assertEqual(positions.__str__(), output[0].__str__())
self.assertEqual(forces.__str__(), output[1].__str__())
if int(filename.split("/OUTCAR_")[-1]) == 2:
positions = np.array([[[0.0, 0.0, 0.0], [1.4, 1.4, 1.4]]])
forces = np.array([[[-0.0, 0.0, 0.0], [0.0, -0.0, -0.0]]])
self.assertEqual(positions.__str__(), output[0].__str__())
self.assertEqual(forces.__str__(), output[1].__str__())
if (
int(filename.split("/OUTCAR_")[-1]) == 3
or int(filename.split("/OUTCAR_")[-1]) == 5
or int(filename.split("/OUTCAR_")[-1]) == 6
):
positions = np.array([[[0.0, 0.0, 0.0], [1.4, 1.4, 1.4]]])
forces = np.array([[[0.0, -0.0, 0.0], [-0.0, 0.0, -0.0]]])
self.assertEqual(positions.__str__(), output[0].__str__())
self.assertEqual(forces.__str__(), output[1].__str__())
if int(filename.split("/OUTCAR_")[-1]) == 4:
positions = np.array([[[0.0, 0.0, 0.0], [1.4, 1.4, 1.4]]])
forces = np.array([[[-0.0, -0.0, 0.0], [0.0, 0.0, 0.0]]])
self.assertEqual(positions.__str__(), output[0].__str__())
self.assertEqual(forces.__str__(), output[1].__str__())
def test_get_positions(self):
for filename in self.file_list:
output = self.outcar_parser.get_positions(filename)
self.assertIsInstance(output, np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) == 1:
positions = np.array(
[
[
[0.0, 0.0, 0.0],
[1.85, 1.85, 0.0],
[1.85, 0.0, 1.85],
[0.0, 1.85, 1.85],
]
]
)
self.assertEqual(positions.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) in [2, 3, 4, 5, 6]:
positions = np.array([[[0.0, 0.0, 0.0], [1.4, 1.4, 1.4]]])
self.assertEqual(positions.__str__(), output.__str__())
def test_get_forces(self):
for filename in self.file_list:
output = self.outcar_parser.get_forces(filename)
self.assertIsInstance(output, np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) == 1:
forces = np.array(
[
[
[-0.0, 0.0, 0.0],
[-0.0, 0.0, 0.0],
[0.0, 0.0, 0.0],
[0.0, -0.0, -0.0],
]
]
)
self.assertEqual(forces.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) == 2:
forces = np.array([[[-0.0, 0.0, 0.0], [0.0, -0.0, -0.0]]])
self.assertEqual(forces.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) in [3, 5, 6]:
forces = np.array([[[0.0, -0.0, 0.0], [-0.0, 0.0, -0.0]]])
self.assertEqual(forces.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) == 4:
forces = np.array([[[-0.0, -0.0, 0.0], [0.0, 0.0, 0.0]]])
self.assertEqual(forces.__str__(), output.__str__())
def test_get_cells(self):
for filename in self.file_list:
output = self.outcar_parser.get_cells(filename)
self.assertIsInstance(output, np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) == 1:
cells = np.array([[[3.7, 0.0, 0.0], [0.0, 3.7, 0.0], [0.0, 0.0, 3.7]]])
self.assertEqual(cells.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) in [2, 4, 5, 6]:
cells = np.array([[[2.8, 0.0, 0.0], [0.0, 2.8, 0.0], [0.0, 0.0, 2.8]]])
self.assertEqual(cells.__str__(), output.__str__())
def test_get_total_energies(self):
for filename in self.file_list:
output = self.outcar_parser.get_total_energies(filename)
self.assertIsInstance(output, np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) == 1:
energies = np.array([-24.59765979])
self.assertEqual(energies.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) == 2:
energies = np.array([-17.73798679])
self.assertEqual(energies.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) in [3, 4]:
energies = np.array([-18.40140804])
self.assertEqual(energies.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) in [5, 6]:
energies = np.array([-18.40218607])
self.assertEqual(energies.__str__(), output.__str__())
def test_get_all_total_energies(self):
for filename in self.file_list:
output = self.outcar_parser.get_all_total_energies(filename)
self.assertIsInstance(output, list)
self.assertIsInstance(output[-1], np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) == 1:
energies = np.array(
[
164.50346113,
-22.34826105,
-29.05044151,
-29.09407035,
-29.0944954,
-27.08800718,
-24.63733705,
-24.60427656,
-24.59776189,
-24.59765131,
-24.59765979,
]
)
self.assertEqual(energies.__str__(), output[0].__str__())
if int(filename.split("/OUTCAR_")[-1]) == 2:
energies = np.array(
[
49.31292902,
-18.6411937,
-20.8983855,
-20.92056153,
-20.92073722,
-17.95357529,
-17.76756585,
-17.739524,
-17.7379502,
-17.73798679,
]
)
self.assertEqual(energies.__str__(), output[0].__str__())
if int(filename.split("/OUTCAR_")[-1]) in [3, 4]:
energies = np.array(
[
44.19769573,
-19.71777011,
-20.86598567,
-20.87149728,
-20.87156762,
-18.51206993,
-18.43794441,
-18.41311659,
-18.40310749,
-18.4014402,
-18.40140804,
]
)
self.assertEqual(energies.__str__(), output[0].__str__())
if int(filename.split("/OUTCAR_")[-1]) in [5, 6]:
energies = np.array(
[
69.15405871,
-18.00103756,
-20.85032272,
-20.87198829,
-20.87222361,
-18.51305208,
-18.43873509,
-18.41390999,
-18.40387841,
-18.40222137,
-18.40218607,
]
)
self.assertEqual(energies.__str__(), output[0].__str__())
def test_get_energy_without_entropy(self):
for filename in self.file_list:
output = self.outcar_parser.get_energy_without_entropy(filename)
energy_tot = self.outcar_parser.get_total_energies(filename)
self.assertIsInstance(output, np.ndarray)
self.assertEqual(len(energy_tot), len(output))
def test_get_energy_sigma_0(self):
for filename in self.file_list:
output = self.outcar_parser.get_energy_sigma_0(filename)
energy_tot = self.outcar_parser.get_total_energies(filename)
self.assertIsInstance(output, np.ndarray)
self.assertEqual(len(energy_tot), len(output))
def test_get_temperatures(self):
for filename in self.file_list:
output = self.outcar_parser.get_temperatures(filename)
self.assertIsInstance(output, np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) in [1, 2, 3, 4, 5, 6]:
temperatures = np.array([0.0])
self.assertEqual(temperatures.__str__(), output.__str__())
def test_get_steps(self):
for filename in self.file_list:
output = self.outcar_parser.get_steps(filename)
self.assertIsInstance(output, np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) in [1, 2, 3, 4, 5, 6]:
steps = np.array(
[
0.0,
0.02040816,
0.04081633,
0.06122449,
0.08163265,
0.10204082,
0.12244898,
0.14285714,
0.16326531,
0.18367347,
0.20408163,
0.2244898,
0.24489796,
0.26530612,
0.28571429,
0.30612245,
0.32653061,
0.34693878,
0.36734694,
0.3877551,
0.40816327,
0.42857143,
0.44897959,
0.46938776,
0.48979592,
0.51020408,
0.53061224,
0.55102041,
0.57142857,
0.59183673,
0.6122449,
0.63265306,
0.65306122,
0.67346939,
0.69387755,
0.71428571,
0.73469388,
0.75510204,
0.7755102,
0.79591837,
0.81632653,
0.83673469,
0.85714286,
0.87755102,
0.89795918,
0.91836735,
0.93877551,
0.95918367,
0.97959184,
1.0,
]
)
self.assertEqual(steps.__str__(), output.__str__())
def test_get_time(self):
for filename in self.file_list:
output = self.outcar_parser.get_time(filename)
self.assertIsInstance(output, np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) in [1, 2, 3, 4, 5, 6]:
time = np.array(
[
0.0,
0.02040816,
0.04081633,
0.06122449,
0.08163265,
0.10204082,
0.12244898,
0.14285714,
0.16326531,
0.18367347,
0.20408163,
0.2244898,
0.24489796,
0.26530612,
0.28571429,
0.30612245,
0.32653061,
0.34693878,
0.36734694,
0.3877551,
0.40816327,
0.42857143,
0.44897959,
0.46938776,
0.48979592,
0.51020408,
0.53061224,
0.55102041,
0.57142857,
0.59183673,
0.6122449,
0.63265306,
0.65306122,
0.67346939,
0.69387755,
0.71428571,
0.73469388,
0.75510204,
0.7755102,
0.79591837,
0.81632653,
0.83673469,
0.85714286,
0.87755102,
0.89795918,
0.91836735,
0.93877551,
0.95918367,
0.97959184,
1.0,
]
)
self.assertEqual(time.__str__(), output.__str__())
def test_get_fermi_level(self):
for filename in self.file_list:
output = self.outcar_parser.get_fermi_level(filename)
try:
self.assertIsInstance(output, float)
except AssertionError:
self.assertEqual(int(filename.split("/OUTCAR_")[-1]), 8)
if int(filename.split("/OUTCAR_")[-1]) == 1:
fermi_level = 2.9738
self.assertEqual(fermi_level, output)
if int(filename.split("/OUTCAR_")[-1]) == 2:
fermi_level = 5.9788
self.assertEqual(fermi_level, output)
if int(filename.split("/OUTCAR_")[-1]) in [3, 4]:
fermi_level = 5.9613
self.assertEqual(fermi_level, output)
if int(filename.split("/OUTCAR_")[-1]) in [5, 6]:
fermi_level = 5.9614
self.assertEqual(fermi_level, output)
def test_get_magnetization(self):
for filename in self.file_list:
output, final_magmoms = self.outcar_parser.get_magnetization(filename)
positions = self.outcar_parser.get_positions(filename)
if int(filename.split("/OUTCAR_")[-1]) == 1:
magnetization = [np.array([])]
self.assertEqual(magnetization.__str__(), output.__str__())
self.assertFalse(final_magmoms)
if int(filename.split("/OUTCAR_")[-1]) == 2:
magnetization = [np.array([])]
self.assertEqual(magnetization.__str__(), output.__str__())
self.assertFalse(final_magmoms)
if int(filename.split("/OUTCAR_")[-1]) == 3:
magnetization = [
np.array(
[
4.0,
4.0,
4.0,
4.0,
3.1349091,
4.1157043,
4.2255076,
4.2514329,
4.2041297,
4.2125079,
4.2125079,
]
)
]
self.assertEqual(magnetization.__str__(), output.__str__())
self.assertFalse(final_magmoms)
if int(filename.split("/OUTCAR_")[-1]) == 4:
magnetization = [
np.array(
[
4.0,
4.0,
4.0,
4.0,
3.1349091,
4.1157043,
4.2255076,
4.2514329,
4.2041297,
4.2125079,
4.2125079,
]
)
]
final_mag_lst = [[2.111, 2.111]]
self.assertEqual(magnetization.__str__(), output.__str__())
self.assertEqual(final_magmoms, final_mag_lst)
if int(filename.split("/OUTCAR_")[-1]) == 5:
magnetization = [
np.array(
[
[0.0, 4.0, 0.0],
[0.0, 4.0, 0.0],
[0.0, 4.0, 0.0],
[0.0, 4.0, 0.0],
[-0.0, 3.1360688, -0.0],
[-0.0, 4.1168471, 0.0],
[0.0, 4.2261074, -0.0],
[-0.0, 4.2517361, 0.0],
[-0.0, 4.2043676, 0.0],
[0.0, 4.2128061, 0.0],
[0.0, 4.2128061, 0.0],
]
)
]
self.assertEqual(magnetization.__str__(), output.__str__())
self.assertFalse(final_magmoms)
if int(filename.split("/OUTCAR_")[-1]) == 6:
magnetization = [
np.array(
[
[0.0, 4.0, 0.0],
[0.0, 4.0, 0.0],
[0.0, 4.0, 0.0],
[0.0, 4.0, 0.0],
[-0.0, 3.1360688, -0.0],
[-0.0, 4.1168471, 0.0],
[0.0, 4.2261074, -0.0],
[-0.0, 4.2517361, 0.0],
[-0.0, 4.2043676, 0.0],
[0.0, 4.2128061, 0.0],
[0.0, 4.2128061, 0.0],
]
)
]
final_mag_lst = [[[0.0, 2.111, -0.0], [0.0, 2.111, 0.0]]]
self.assertEqual(magnetization.__str__(), output.__str__())
self.assertEqual(final_magmoms, final_mag_lst)
final_magmoms = np.array(final_magmoms)
final_magmoms[
:, np.arange(len(positions[0]), dtype=int), :
] = final_magmoms.copy()
self.assertEqual(np.array(final_magmoms).shape[1], positions.shape[1])
if int(filename.split("/OUTCAR_")[-1]) == 7:
self.assertEqual((1, 49, 3), np.array(output).shape)
self.assertEqual((11, 32, 3), np.array(final_magmoms).shape)
final_magmoms = np.array(final_magmoms)
final_magmoms[
:, np.arange(len(positions[0]), dtype=int), :
] = final_magmoms.copy()
self.assertEqual(np.array(final_magmoms).shape[1], positions.shape[1])
def test_get_broyden_mixing_mesh(self):
for filename in self.file_list:
output = self.outcar_parser.get_broyden_mixing_mesh(filename)
if int(filename.split("/OUTCAR_")[-1]) == 1:
mixing = 729
self.assertEqual(mixing, output)
if int(filename.split("/OUTCAR_")[-1]) in [2, 3, 4, 5, 6]:
mixing = 343
self.assertEqual(mixing, output)
if int(filename.split("/OUTCAR_")[-1]) == 8:
mixing = 21 ** 3
self.assertEqual(mixing, output)
def test_get_dipole_moments(self):
for filename in self.file_list:
output = self.outcar_parser.get_dipole_moments(filename)
self.assertTrue(output)
self.assertIsInstance(output, list)
if len(output[0]) > 1:
self.assertIsInstance(output[-1], np.ndarray)
self.assertIsInstance(output[-1][-1], np.ndarray)
self.assertEqual(len(output[-1][-1]), 3)
def test_get_stresses(self):
for filename in self.file_list:
output_si = self.outcar_parser.get_stresses(filename, si_unit=True)
output_kb = self.outcar_parser.get_stresses(filename, si_unit=False)
self.assertIsInstance(output_si, np.ndarray)
self.assertIsInstance(output_kb, np.ndarray)
if int(filename.split("/OUTCAR_")[-1]) == 1:
pullay_si = np.array([[-14.41433, -14.41433, -14.41433, 0.0, 0.0, 0.0]])
pullay_kb = np.array(
[[-455.93181, -455.93181, -455.93181, 0.0, 0.0, 0.0]]
)
self.assertEqual(output_si.__str__(), pullay_si.__str__())
self.assertEqual(output_kb.__str__(), pullay_kb.__str__())
if int(filename.split("/OUTCAR_")[-1]) == 2:
pullay_si = np.array([[-5.38507, -5.38507, -5.38507, -0.0, 0.0, -0.0]])
pullay_kb = np.array([[-393.032, -393.032, -393.032, -0.0, 0.0, -0.0]])
self.assertEqual(output_si.__str__(), pullay_si.__str__())
self.assertEqual(output_kb.__str__(), pullay_kb.__str__())
if int(filename.split("/OUTCAR_")[-1]) == 3:
pullay_si = np.array([[-3.29441, -3.29441, -3.29441, 0.0, -0.0, 0.0]])
pullay_kb = np.array(
[[-240.44384, -240.44384, -240.44384, 0.0, -0.0, 0.0]]
)
self.assertEqual(output_si.__str__(), pullay_si.__str__())
self.assertEqual(output_kb.__str__(), pullay_kb.__str__())
if int(filename.split("/OUTCAR_")[-1]) == 4:
pullay_si = np.array([[-3.29441, -3.29441, -3.29441, -0.0, -0.0, -0.0]])
pullay_kb = np.array(
[[-240.44384, -240.44384, -240.44384, -0.0, -0.0, -0.0]]
)
self.assertEqual(output_si.__str__(), pullay_si.__str__())
self.assertEqual(output_kb.__str__(), pullay_kb.__str__())
if int(filename.split("/OUTCAR_")[-1]) in [5, 6]:
pullay_si = np.array([[-3.3066, -3.3066, -3.3066, 0.0, -0.0, 0.0]])
pullay_kb = np.array(
[[-241.33405, -241.33409, -241.33405, 0.0, -0.0, 0.0]]
)
self.assertEqual(output_si.__str__(), pullay_si.__str__())
self.assertEqual(output_kb.__str__(), pullay_kb.__str__())
def test_get_kinetic_energy_error(self):
for filename in self.file_list:
output_total = self.outcar_parser.get_kinetic_energy_error(filename)
self.assertIsInstance(output_total, float)
if int(filename.split("/OUTCAR_")[-1]) == 1:
kinetic_energy_error = 0.0774
self.assertEqual(4 * kinetic_energy_error, output_total)
if int(filename.split("/OUTCAR_")[-1]) in [2, 3, 4, 5, 6]:
kinetic_energy_error = 0.0664
self.assertEqual(2 * kinetic_energy_error, output_total)
if int(filename.split("/OUTCAR_")[-1]) == 7:
kinetic_energy_error = 16.0 * 0.0088 + 16.0 * 0.002
self.assertEqual(kinetic_energy_error, output_total)
if int(filename.split("/OUTCAR_")[-1]) == 8:
kinetic_energy_error = 1.0 * 0.0236 + 32.0 * 0.0091
self.assertEqual(kinetic_energy_error, output_total)
def test_get_kpoints_irreducible_reciprocal(self):
for filename in self.file_list:
output_all = self.outcar_parser.get_irreducible_kpoints(
filename, reciprocal=True, weight=True, planewaves=True
)
output_w = self.outcar_parser.get_irreducible_kpoints(
filename, reciprocal=True, weight=True, planewaves=False
)
output_p = self.outcar_parser.get_irreducible_kpoints(
filename, reciprocal=True, weight=False, planewaves=True
)
output_k = self.outcar_parser.get_irreducible_kpoints(
filename, reciprocal=True, weight=False, planewaves=False
)
self.assertIsInstance(output_all[0], np.ndarray)
self.assertIsInstance(output_all[1], np.ndarray)
self.assertIsInstance(output_all[2], np.ndarray)
self.assertIsInstance(output_w[0], np.ndarray)
self.assertIsInstance(output_w[1], np.ndarray)
self.assertIsInstance(output_p[0], np.ndarray)
self.assertIsInstance(output_p[1], np.ndarray)
self.assertIsInstance(output_k, np.ndarray)
self.assertEqual(output_all[0].__str__(), output_w[0].__str__())
self.assertEqual(output_all[1].__str__(), output_w[1].__str__())
self.assertEqual(output_all[0].__str__(), output_p[0].__str__())
self.assertEqual(output_all[2].__str__(), output_p[1].__str__())
self.assertEqual(output_all[0].__str__(), output_k.__str__())
if int(filename.split("/OUTCAR_")[-1]) == 1:
output = (
np.array(
[
[0.125, 0.125, 0.125],
[0.375, 0.125, 0.125],
[0.375, 0.375, 0.125],
[0.375, 0.375, 0.375],
]
),
np.array([8.0, 24.0, 24.0, 8.0]),
np.array([452.0, 457.0, 451.0, 459.0]),
)
self.assertEqual(output_all.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) in [2, 3, 4]:
output = (
np.array(
[
[0.125, 0.125, 0.125],
[0.375, 0.125, 0.125],
[0.375, 0.375, 0.125],
[0.375, 0.375, 0.375],
]
),
np.array([8.0, 24.0, 24.0, 8.0]),
np.array([196.0, 199.0, 196.0, 190.0]),
)
self.assertEqual(output_all.__str__(), output.__str__())
if int(filename.split("/OUTCAR_")[-1]) in [5, 6]:
output = (
np.array(
[
[0.125, 0.125, 0.125],
[0.375, 0.125, 0.125],
[-0.375, 0.125, 0.125],
[0.125, 0.375, 0.125],
[0.375, 0.375, 0.125],
[-0.375, 0.375, 0.125],
[0.375, 0.125, 0.375],
[0.375, 0.375, 0.375],
]
),
np.array([8.0, 8.0, 8.0, 8.0, 8.0, 8.0, 8.0, 8.0]),
np.array([392.0, 398.0, 398.0, 398.0, 392.0, 392.0, 392.0, 380.0]),
)
self.assertEqual(output_all.__str__(), output.__str__())
def test_get_nelect(self):
n_elect_list = [40.0, 16.0, 16.0, 16.0, 16.0, 16.0, 224.0, 358.0, 8]
for filename in self.file_list:
i = int(filename.split("_")[-1]) - 1
self.assertEqual(n_elect_list[i], self.outcar_parser.get_nelect(filename))
def test_get_band_properties(self):
fermi_level_list = [2.9738, 5.9788, 5.9613, 5.9613, 5.9614, 5.9614, 3.9092]
vbm_level_list = [[[3.076]], [[15.1392]], [[6.0004], [6.6175]], [[6.0004], [6.6175]], [[6.618]], [[6.618]]]
cbm_level_list = [[[4.3112]], [[15.1392]], [[6.8568], [6.9402]], [[6.8568], [6.9402]], [[6.8569]], [[6.8569]]]
for i, filename in enumerate(self.file_list):
fermi_list, vbm_list, cbm_list = \
self.outcar_parser.get_band_properties(filename=filename)
if i <= 5:
self.assertTrue(np.array_equal(fermi_list[-1], fermi_level_list[i]))
self.assertTrue(np.allclose(np.array(vbm_list), np.array(vbm_level_list[i])))
self.assertTrue(np.array_equal(cbm_list, cbm_level_list[i]))
elif i == 8:
self.assertTrue(np.array_equal(fermi_list, [-7.3532, -5.7586]))
self.assertTrue(np.array_equal(vbm_list[0], [-9.7778, -7.9449]))
self.assertTrue(np.array_equal(cbm_list[0], [-1.8327, -3.5781]))
if __name__ == "__main__":
unittest.main()