Allow easily loading individual models #476
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IgnacioJPickering
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IgnacioJPickering
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zasdfgbnm
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Jun 2, 2020
| @@ -25,7 +25,7 @@ def get_numeric_force(atoms, eps): | |||
| class TestASE(unittest.TestCase): | |||
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| def setUp(self): | |||
| self.model = torchani.models.ANI1x().double()[0] | |||
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Is the user still allowed to do torchani.models.ANI1x().double()[0], if they want, as before?
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Yes I think so, it should work same as before
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Looks like there is a slight difference between both ways of doing this for some reason, I'll look into it
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There is no difference, you can do both, but for some reason assertEqual() says thay are different, but it says they are different also for 2 instances of ani1x, no idea why it behaves like that.
zasdfgbnm
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Jun 2, 2020
IgnacioJPickering
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zasdfgbnm
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Jun 3, 2020
IgnacioJPickering
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|
Ok, nice, it doesn't really add anything new at all but I think the functionality is pretty obvious and should be implemented for convenience. |
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This PR builds on my previous PR and allows easily loading single models without loading the
whole network using
single_model = ANI1x(model_index=0)ensemble = ANI1x()for example.