Add seed parameter and kwargs to Pack #184
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| self.fix_orientation = fix_orientation | ||
| super(Pack, self).__init__(molecules=molecules, base_units=base_units) | ||
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| def _build_system(self): | ||
| def _build_system(self, **kwargs): |
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We'll have to put this in the __init__() method for Pack after all of the other parameters. Assign it to a class variable with self then use that in fill_box
| edge=self.edge, | ||
| fix_orientation=self.fix_orientation, | ||
| **kwargs, |
| benzene_mol = benzene_molecule(n_mols=3) | ||
| default_seed = Pack(molecules=[benzene_mol], density=0.1) | ||
| change_seed = Pack(molecules=[benzene_mol], density=0.1, seed=12340) | ||
| assert np.prod(low_density_system.box.lengths) > np.prod( |
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Here, instead of testing box lengths (which should be the same regardless of seed), let's test the positions of the system and make sure they are different.
Using something like np.array
Something along the lines of this:
assert not np.array_equal(system_one.xyz, sytem_two.xyz)
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Solves #183.