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Sign up[Review Needed]Pytest Style core/test_atomgroup.py #1635
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richardjgowers
self-assigned this
Aug 21, 2017
| def test_getitem_str(self): | ||
| ag1 = self.universe.atoms['HT1'] | ||
| dih_prec = 2 | ||
| # def setUp(self): |
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| ag.wrap(compound='fragments') | ||
| cen = np.vstack([f.center_of_mass() for f in ag.fragments]) | ||
| assert_equal(self._in_box(cen), True) | ||
| assert_equal(self._in_box(cen, u), True) |
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| ag.wrap(compound='segments') | ||
| cen = np.vstack([s.atoms.center_of_mass() for s in ag.segments]) | ||
| assert_equal(self._in_box(cen), True) | ||
| assert_equal(self._in_box(cen, u), True) |
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| ag.wrap(compound='residues') | ||
| cen = np.vstack([r.atoms.center_of_mass() for r in ag.residues]) | ||
| assert_equal(self._in_box(cen), True) | ||
| assert_equal(self._in_box(cen, u), True) |
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| ag.wrap(compound='group') | ||
| cen = ag.center_of_mass() | ||
| assert_equal(self._in_box(cen), True) | ||
| assert_equal(self._in_box(cen, u), True) |
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| ag.wrap(compound='atoms') | ||
| assert_equal(self._in_box(ag.positions), True) | ||
| assert_equal(self._in_box(ag.positions, u), True) |
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| assert_almost_equal, | ||
| assert_equal, | ||
| assert_array_almost_equal, | ||
| assert_array_equal, |
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utkbansal
Aug 26, 2017
Member
@richardjgowers The dtype causes a mismatch in this case. How do I work around it?
E AssertionError:
E Arrays are not almost equal to 7 decimals
E
E (mismatch 33.3333333333%)
E x: array([ 2.6028271, -1.1962211, 0. ], dtype=float32)
E y: array([ 2.6028272, -1.1962211, 0. ])
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utkbansal
Sep 1, 2017
•
Member
@richardjgowers @kain88-de In class TestAtomGroup
def test_index_slice_empty(self, universe):
u = universe
assert_equal(u.atoms[0:0], [],
"making an empty AtomGroup failed")
utkbansal
and others
added some commits
Aug 20, 2017
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|
@richardjgowers can you have a look at the recent commit to remove |
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|
@kain88-de lgtm if it passes |
kain88-de
merged commit b138532
into
MDAnalysis:develop
Sep 5, 2017
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utkbansal commentedAug 20, 2017
Fixes #
Changes made in this Pull Request:
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