5628806564

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Build # 5628806564

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push

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web-flow

Commit Message

Merge pull request #24 from pyiron/pyxtal

Add pyxtal wrapper

Run Details

70 of 70 new or added lines in 3 files covered. (100.0%)

2218 of 2549 relevant lines covered (87.01%)

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85.19

/tests/test_pyxtal.py

from unittest import TestCase, skipIf
from ase import Atoms
import structuretoolkit as stk


try:
    import pyxtal
    skip_pyxtal_test = False
except ImportError:
    skip_pyxtal_test = True


@skipIf(skip_pyxtal_test, "pyxtal is not installed, so the pyxtal tests are skipped.")
class TestPyxtal(TestCase):

    def test_args_raised(self):
        """pyxtal should raise appropriate errors when called with wrong arguments"""

        with self.assertRaises(ValueError, msg="No error raised when num_ions and species do not match!"):
            stk.build.pyxtal(1, species=['Fe'], num_ions=[1,2])

        with self.assertRaises(ValueError, msg="No error raised when num_ions and species do not match!"):
            stk.build.pyxtal(1, species=['Fe', 'Cr'], num_ions=[1])

        try:
            stk.build.pyxtal([193, 194], ['Mg'], num_ions=[1], allow_exceptions=True)
        except ValueError:
            self.fail("Error raised even though allow_exceptions=True was passed!")

        with self.assertRaises(ValueError, msg="No error raised even though allow_exceptions=False was passed!"):
            stk.build.pyxtal(194, ['Mg'], num_ions=[1], allow_exceptions=False)

    def test_return_value(self):
        """pyxtal should either return Atoms or list of dict, depending on arguments"""

        self.assertIsInstance(stk.build.pyxtal(1, species=['Fe'], num_ions=[1]), Atoms,
                              "returned not an Atoms with scalar arguments")
        self.assertIsInstance(stk.build.pyxtal([1, 2], species=['Fe'], num_ions=[1]), list,
                              "returned not a StructureStorage with multiple groups")
        self.assertIsInstance(stk.build.pyxtal(1, species=['Fe'], num_ions=[1], repeat=5), list,
                              "returned not a StructureStorage with repeat given")
        self.assertEqual(len(stk.build.pyxtal(1, species=['Fe'], num_ions=[1], repeat=5)), 5,
                         "returned number of structures did not match given repeat")
        self.assertTrue(all(isinstance(d, dict) for d in stk.build.pyxtal(1, species=['Fe'], num_ions=[1], repeat=5)),
                        "returned list should contain only dicts")

1	from unittest import TestCase, skipIf	1✔
2	from ase import Atoms	1✔
3	import structuretoolkit as stk	1✔
4
5
6	try:	1✔
7	import pyxtal	1✔
8	skip_pyxtal_test = False	1✔
9	except ImportError:	×
10	skip_pyxtal_test = True	×
11
12
13	@skipIf(skip_pyxtal_test, "pyxtal is not installed, so the pyxtal tests are skipped.")	1✔
14	class TestPyxtal(TestCase):	1✔
15
16	def test_args_raised(self):	1✔
17	"""pyxtal should raise appropriate errors when called with wrong arguments"""
18
19	with self.assertRaises(ValueError, msg="No error raised when num_ions and species do not match!"):	1✔
20	stk.build.pyxtal(1, species=['Fe'], num_ions=[1,2])	1✔
21
22	with self.assertRaises(ValueError, msg="No error raised when num_ions and species do not match!"):	1✔
23	stk.build.pyxtal(1, species=['Fe', 'Cr'], num_ions=[1])	1✔
24
25	try:	1✔
26	stk.build.pyxtal([193, 194], ['Mg'], num_ions=[1], allow_exceptions=True)	1✔
27	except ValueError:	×
28	self.fail("Error raised even though allow_exceptions=True was passed!")	×
29
30	with self.assertRaises(ValueError, msg="No error raised even though allow_exceptions=False was passed!"):	1✔
31	stk.build.pyxtal(194, ['Mg'], num_ions=[1], allow_exceptions=False)	1✔
32
33	def test_return_value(self):	1✔
34	"""pyxtal should either return Atoms or list of dict, depending on arguments"""
35
36	self.assertIsInstance(stk.build.pyxtal(1, species=['Fe'], num_ions=[1]), Atoms,	1✔
37	"returned not an Atoms with scalar arguments")
38	self.assertIsInstance(stk.build.pyxtal([1, 2], species=['Fe'], num_ions=[1]), list,	1✔
39	"returned not a StructureStorage with multiple groups")
40	self.assertIsInstance(stk.build.pyxtal(1, species=['Fe'], num_ions=[1], repeat=5), list,	1✔
41	"returned not a StructureStorage with repeat given")
42	self.assertEqual(len(stk.build.pyxtal(1, species=['Fe'], num_ions=[1], repeat=5)), 5,	1✔
43	"returned number of structures did not match given repeat")
44	self.assertTrue(all(isinstance(d, dict) for d in stk.build.pyxtal(1, species=['Fe'], num_ions=[1], repeat=5)),	1✔
45	"returned list should contain only dicts")

pyiron / structuretoolkit / 5628806564

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