run_tests.py 12.3 KB
Newer Older
1
2
3
4
"""
This is a module for unit testing the CP2K parser. The unit tests are run with
a custom backend that outputs the results directly into native python object for
easier and faster analysis.
5
6
7
8
9
10
11

Each property that has an enumerable list of different possible options is
assigned a new test class, that should ideally test through all the options.

The properties that can have any value imaginable will be tested only for one
specific case inside a test class that is designed for a certain type of run
(MD, optimization, QM/MM, etc.)
12
13
14
15
16
17
18
19
"""
import os
import unittest
import logging
import numpy as np
from cp2kparser import CP2KParser
from nomadcore.unit_conversion.unit_conversion import convert_unit

20
21
22
23
# Setup the logger so that it doesn't spam messages during tests
logger = logging.getLogger("nomad")
logger.setLevel(logging.CRITICAL)

24
25

#===============================================================================
26
def get_results(folder, metainfo_to_keep=None):
27
28
29
30
31
32
    """Get the given result from the calculation in the given folder by using
    the Analyzer in the nomadtoolkit package. Tries to optimize the parsing by
    giving the metainfo_to_keep argument.

    Args:
        folder: The folder relative to the directory of this script where the
33
            parsed calculation resides.
34
35
36
        metaname: The quantity to extract.
    """
    dirname = os.path.dirname(__file__)
37
38
    filename = os.path.join(dirname, folder, "unittest.out")
    parser = CP2KParser(filename, metainfo_to_keep)
39
    results = parser.parse()
40
41
42
43
44
45
    return results


#===============================================================================
def get_result(folder, metaname):
    results = get_results(folder, metaname)
46
    result = results[metaname]
Lauri Himanen's avatar
Lauri Himanen committed
47
    return result
48
49
50
51


#===============================================================================
class TestXCFunctional(unittest.TestCase):
52
53
    """Tests that the XC functionals can be properly parsed.
    """
54
55
56

    def test_pade(self):
        xc = get_result("XC_functional/pade", "XC_functional")
57
        self.assertEqual(xc, "1*LDA_XC_TETER93")
58
59
60

    def test_lda(self):
        xc = get_result("XC_functional/lda", "XC_functional")
61
        self.assertEqual(xc, "1*LDA_XC_TETER93")
62
63
64

    def test_blyp(self):
        xc = get_result("XC_functional/blyp", "XC_functional")
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
        self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_B88")

    def test_b3lyp(self):
        xc = get_result("XC_functional/b3lyp", "XC_functional")
        self.assertEqual(xc, "1*HYB_GGA_XC_B3LYP")

    def test_olyp(self):
        xc = get_result("XC_functional/olyp", "XC_functional")
        self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_OPTX")

    def test_hcth120(self):
        xc = get_result("XC_functional/hcth120", "XC_functional")
        self.assertEqual(xc, "1*GGA_XC_HCTH_120")

    def test_pbe0(self):
        xc = get_result("XC_functional/pbe0", "XC_functional")
        self.assertEqual(xc, "1*HYB_GGA_XC_PBEH")

    def test_pbe(self):
        xc = get_result("XC_functional/pbe", "XC_functional")
        self.assertEqual(xc, "1*GGA_C_PBE+1*GGA_X_PBE")
86
87


88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
#===============================================================================
class TestForceFiles(unittest.TestCase):
    """Tests that different force files that can be output, can actually be
    found and parsed.
    """

    def test_single_point(self):

        # results = get_results("force_file/single_point")
        # print results._results
        result = get_result("force_file/single_point", "atom_forces")
        expected_result = convert_unit(
            np.array([
                [0.00000000, 0.00000000, 0.00000000],
                [0.00000000, 0.00000001, 0.00000001],
                [0.00000001, 0.00000001, 0.00000000],
                [0.00000001, 0.00000000, 0.00000001],
                [-0.00000001, -0.00000001, -0.00000001],
                [-0.00000001, -0.00000001, -0.00000001],
                [-0.00000001, -0.00000001, -0.00000001],
                [-0.00000001, -0.00000001, -0.00000001],
            ]),
            "forceAu"
        )
        self.assertTrue(np.array_equal(result, expected_result))


115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
#===============================================================================
class TestSelfInteractionCorrectionMethod(unittest.TestCase):
    """Tests that the self-interaction correction can be properly parsed.
    """

    def test_no(self):
        sic = get_result("sic/no", "self_interaction_correction_method")
        self.assertEqual(sic, "")

    def test_ad(self):
        sic = get_result("sic/ad", "self_interaction_correction_method")
        self.assertEqual(sic, "SIC_AD")

    def test_explicit_orbitals(self):
        sic = get_result("sic/explicit_orbitals", "self_interaction_correction_method")
        self.assertEqual(sic, "SIC_EXPLICIT_ORBITALS")

    def test_mauri_spz(self):
        sic = get_result("sic/mauri_spz", "self_interaction_correction_method")
        self.assertEqual(sic, "SIC_MAURI_SPZ")

    def test_mauri_us(self):
        sic = get_result("sic/mauri_us", "self_interaction_correction_method")
        self.assertEqual(sic, "SIC_MAURI_US")


141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
#===============================================================================
class TestConfigurationPeriodicDimensions(unittest.TestCase):
    """Tests that the self-interaction correction can be properly parsed.
    """

    def test_default(self):
        result = get_result("configuration_periodic_dimensions/default", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((True, True, True))))

    def test_none(self):
        result = get_result("configuration_periodic_dimensions/none", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((False, False, False))))

    def test_x(self):
        result = get_result("configuration_periodic_dimensions/x", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((True, False, False))))

    def test_y(self):
        result = get_result("configuration_periodic_dimensions/y", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((False, True, False))))

    def test_z(self):
        result = get_result("configuration_periodic_dimensions/z", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((False, False, True))))

    def test_xy(self):
        result = get_result("configuration_periodic_dimensions/xy", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((True, True, False))))

    def test_xyz(self):
        result = get_result("configuration_periodic_dimensions/xyz", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((True, True, True))))

    def test_xz(self):
        result = get_result("configuration_periodic_dimensions/xz", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((True, False, True))))

    def test_yz(self):
        result = get_result("configuration_periodic_dimensions/yz", "configuration_periodic_dimensions")
        self.assertTrue(np.array_equal(result, np.array((False, True, True))))


183
#===============================================================================
184
185
186
class TestEnergyForce(unittest.TestCase):
    """Tests for a CP2K calculation with RUN_TYPE ENERGY_FORCE.
    """
187

188
189
190
    @classmethod
    def setUpClass(cls):
        cls.results = get_results("energy_force", "section_run")
191

192
    def test_energy_total_scf_iteration(self):
Lauri Himanen's avatar
Lauri Himanen committed
193
        energy_total = self.results["energy_total_scf_iteration"]
194
195
196
        expected_result = convert_unit(np.array(-32.2320848878), "hartree")
        self.assertTrue(np.array_equal(energy_total[0], expected_result))

197
198
199
200
201
202
203
204
205
206
    def test_energy_change_scf_iteration(self):
        energy_change = self.results["energy_change_scf_iteration"]
        expected_result = convert_unit(np.array(-3.22E+01), "hartree")
        self.assertTrue(np.array_equal(energy_change[0], expected_result))

    def test_energy_XC_scf_iteration(self):
        result = self.results["energy_XC_scf_iteration"]
        expected_result = convert_unit(np.array(-9.4555961214), "hartree")
        self.assertTrue(np.array_equal(result[0], expected_result))

207
    def test_energy_total(self):
Lauri Himanen's avatar
Lauri Himanen committed
208
        energy_total = self.results["energy_total"]
209
210
211
        expected_result = convert_unit(np.array(-31.297885372811063), "hartree")
        self.assertTrue(np.array_equal(energy_total, expected_result))

212
213
214
215
216
    def test_electronic_kinetic_energy(self):
        result = self.results["electronic_kinetic_energy"]
        expected_result = convert_unit(np.array(13.31525592466418), "hartree")
        self.assertTrue(np.array_equal(result, expected_result))

217
    def test_atom_forces(self):
Lauri Himanen's avatar
Lauri Himanen committed
218
        atomic_forces = self.results["atom_forces"]
219
220
221
222
223
224
225
226
227
228
229
        expected_result = convert_unit(
            np.array([
                [0.00000000, 0.00000000, 0.00000000],
                [0.00000000, 0.00000001, 0.00000001],
                [0.00000001, 0.00000001, 0.00000000],
                [0.00000001, 0.00000000, 0.00000001],
                [-0.00000001, -0.00000001, -0.00000001],
                [-0.00000001, -0.00000001, -0.00000001],
                [-0.00000001, -0.00000001, -0.00000001],
                [-0.00000001, -0.00000001, -0.00000001],
            ]),
230
            "forceAu"
231
232
233
        )
        self.assertTrue(np.array_equal(atomic_forces, expected_result))

234
    def test_atom_label(self):
Lauri Himanen's avatar
Lauri Himanen committed
235
        atom_labels = self.results["atom_label"]
Lauri Himanen's avatar
Lauri Himanen committed
236
237
238
239
        expected_labels = np.array(8*["Si"])
        self.assertTrue(np.array_equal(atom_labels, expected_labels))

    def test_simulation_cell(self):
Lauri Himanen's avatar
Lauri Himanen committed
240
        cell = self.results["simulation_cell"]
Lauri Himanen's avatar
Lauri Himanen committed
241
242
243
244
245
246
247
248
        n_vectors = cell.shape[0]
        n_dim = cell.shape[1]
        self.assertEqual(n_vectors, 3)
        self.assertEqual(n_dim, 3)
        expected_cell = convert_unit(np.array([[5.431, 0, 0], [0, 5.431, 0], [0, 0, 5.431]]), "angstrom")
        self.assertTrue(np.array_equal(cell, expected_cell))

    def test_number_of_atoms(self):
Lauri Himanen's avatar
Lauri Himanen committed
249
        n_atoms = self.results["number_of_atoms"]
Lauri Himanen's avatar
Lauri Himanen committed
250
251
252
        self.assertEqual(n_atoms, 8)

    def test_atom_position(self):
Lauri Himanen's avatar
Lauri Himanen committed
253
        atom_position = self.results["atom_position"]
Lauri Himanen's avatar
Lauri Himanen committed
254
255
256
        expected_position = convert_unit(np.array([4.073023, 4.073023, 1.357674]), "angstrom")
        self.assertTrue(np.array_equal(atom_position[-1, :], expected_position))

257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
    def test_cp2k_filenames(self):
        input_filename = self.results["cp2k_input_filename"]
        expected_input = "si_bulk8.inp"
        self.assertTrue(input_filename, expected_input)

        bs_filename = self.results["cp2k_basis_set_filename"]
        expected_bs = "../BASIS_SET"
        self.assertEqual(bs_filename, expected_bs)

        geminal_filename = self.results["cp2k_geminal_filename"]
        expected_geminal = "BASIS_GEMINAL"
        self.assertEqual(geminal_filename, expected_geminal)

        potential_filename = self.results["cp2k_potential_filename"]
        expected_potential = "../GTH_POTENTIALS"
        self.assertEqual(potential_filename, expected_potential)

        mm_potential_filename = self.results["cp2k_mm_potential_filename"]
        expected_mm_potential = "MM_POTENTIAL"
        self.assertEqual(mm_potential_filename, expected_mm_potential)

        coordinate_filename = self.results["cp2k_coordinate_filename"]
        expected_coordinate = "__STD_INPUT__"
        self.assertEqual(coordinate_filename, expected_coordinate)
281

282
283
284
285
286
287
288
289
    def test_target_multiplicity(self):
        multiplicity = self.results["target_multiplicity"]
        self.assertEqual(multiplicity, 1)

    def test_total_charge(self):
        charge = self.results["total_charge"]
        self.assertEqual(charge, 0)

290
291
#===============================================================================
if __name__ == '__main__':
Lauri Himanen's avatar
Lauri Himanen committed
292
    pass
293
294
295
296
    logger = logging.getLogger("cp2kparser")
    logger.setLevel(logging.ERROR)

    suites = []
Lauri Himanen's avatar
Lauri Himanen committed
297
    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
298
    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
299
    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSelfInteractionCorrectionMethod))
300
    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestConfigurationPeriodicDimensions))
301
    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
302
303
    alltests = unittest.TestSuite(suites)
    unittest.TextTestRunner(verbosity=0).run(alltests)