4075885785

Build Type

push

github

Committed by Shyue Ping Ong

Commit Message

Merge branch 'master' of github.com:materialsproject/pymatgen

Run Details

96 of 96 new or added lines in 27 files covered. (100.0%)

81013 of 102710 relevant lines covered (78.88%)

0.79 hits per line

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38.0

/pymatgen/command_line/tests/test_vampire_caller.py

# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

from __future__ import annotations

import os
import unittest
import warnings
from shutil import which

import pandas as pd
from pytest import approx

import pymatgen.command_line.vampire_caller as vampirecaller
from pymatgen.core.structure import Structure
from pymatgen.util.testing import PymatgenTest

test_dir = os.path.join(PymatgenTest.TEST_FILES_DIR, "magnetic_orderings")


@unittest.skipIf(not which("vampire-serial"), "vampire executable not present")
class VampireCallerTest(unittest.TestCase):
    @classmethod
    def setUpClass(cls):
        print("Testing with: ", which("vampire-serial"))

        cls.Mn3Al = pd.read_json(os.path.join(test_dir, "Mn3Al.json"))

        cls.compounds = [cls.Mn3Al]

        cls.structure_inputs = []
        cls.energy_inputs = []
        for c in cls.compounds:
            ordered_structures = list(c["structure"])
            ordered_structures = [Structure.from_dict(d) for d in ordered_structures]
            epa = list(c["energy_per_atom"])
            energies = [e * len(s) for (e, s) in zip(epa, ordered_structures)]

            cls.structure_inputs.append(ordered_structures)
            cls.energy_inputs.append(energies)

    def setUp(self):
        pass

    def tearDown(self):
        warnings.simplefilter("default")

    def test_vampire(self):
        for structs, energies in zip(self.structure_inputs, self.energy_inputs):
            settings = {"start_t": 0, "end_t": 500, "temp_increment": 50}
            vc = vampirecaller.VampireCaller(
                structs,
                energies,
                mc_box_size=3.0,
                equil_timesteps=1000,  # 1000
                mc_timesteps=2000,  # 2000
                user_input_settings=settings,
            )

            voutput = vc.output
            critical_temp = voutput.critical_temp
            assert 400 == approx(critical_temp)

        if os.path.exists("Mn3Al.mat"):
            os.remove("Mn3Al.mat")
        if os.path.exists("Mn3Al.ucf"):
            os.remove("Mn3Al.ucf")
        if os.path.exists("input"):
            os.remove("input")
        if os.path.exists("log"):
            os.remove("log")
        if os.path.exists("output"):
            os.remove("output")


if __name__ == "__main__":
    unittest.main()

1	# Copyright (c) Pymatgen Development Team.
2	# Distributed under the terms of the MIT License.
3
4	from __future__ import annotations	1✔
5
6	import os	1✔
7	import unittest	1✔
8	import warnings	1✔
9	from shutil import which	1✔
10
11	import pandas as pd	1✔
12	from pytest import approx	1✔
13
14	import pymatgen.command_line.vampire_caller as vampirecaller	1✔
15	from pymatgen.core.structure import Structure	1✔
16	from pymatgen.util.testing import PymatgenTest	1✔
17
18	test_dir = os.path.join(PymatgenTest.TEST_FILES_DIR, "magnetic_orderings")	1✔
19
20
21	@unittest.skipIf(not which("vampire-serial"), "vampire executable not present")	1✔
22	class VampireCallerTest(unittest.TestCase):	1✔
23	@classmethod	1✔
24	def setUpClass(cls):	1✔
25	print("Testing with: ", which("vampire-serial"))	×
26
27	cls.Mn3Al = pd.read_json(os.path.join(test_dir, "Mn3Al.json"))	×
28
29	cls.compounds = [cls.Mn3Al]	×
30
31	cls.structure_inputs = []	×
32	cls.energy_inputs = []	×
33	for c in cls.compounds:	×
34	ordered_structures = list(c["structure"])	×
35	ordered_structures = [Structure.from_dict(d) for d in ordered_structures]	×
36	epa = list(c["energy_per_atom"])	×
37	energies = [e * len(s) for (e, s) in zip(epa, ordered_structures)]	×
38
39	cls.structure_inputs.append(ordered_structures)	×
40	cls.energy_inputs.append(energies)	×
41
42	def setUp(self):	1✔
43	pass	×
44
45	def tearDown(self):	1✔
46	warnings.simplefilter("default")	×
47
48	def test_vampire(self):	1✔
49	for structs, energies in zip(self.structure_inputs, self.energy_inputs):	×
50	settings = {"start_t": 0, "end_t": 500, "temp_increment": 50}	×
51	vc = vampirecaller.VampireCaller(	×
52	structs,
53	energies,
54	mc_box_size=3.0,
55	equil_timesteps=1000, # 1000
56	mc_timesteps=2000, # 2000
57	user_input_settings=settings,
58	)
59
60	voutput = vc.output	×
61	critical_temp = voutput.critical_temp	×
62	assert 400 == approx(critical_temp)	×
63
64	if os.path.exists("Mn3Al.mat"):	×
65	os.remove("Mn3Al.mat")	×
66	if os.path.exists("Mn3Al.ucf"):	×
67	os.remove("Mn3Al.ucf")	×
68	if os.path.exists("input"):	×
69	os.remove("input")	×
70	if os.path.exists("log"):	×
71	os.remove("log")	×
72	if os.path.exists("output"):	×
73	os.remove("output")	×
74
75
76	if __name__ == "__main__":	1✔
77	unittest.main()	×

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