Included ChemEnvFingerprint #86
Conversation
| @@ -106,6 +106,26 @@ def test_op_site_fingerprint(self): | |||
| self.assertAlmostEqual(int(1000 * ops[opsf.feature_labels().index( | |||
| 'bcc CN_8')] + 0.5), 955) | |||
|
|
|||
| def test_chemenv_site_fingerprint(self): | |||
| cefp = ChemEnvSiteFingerprint.from_preset('multi_weights') | |||
There was a problem hiding this comment.
Can you change the multi_weights test to return something different from the simple test? e.g., a structure for which the local env is not perfect. Otherwise, the test cannot distinguish whether the multi-weight strategy is doing the right thing.
One simple way to do this is to distort the CsCl structure and then make sure that the simple strategy still gives 1 but the multi strategy gives a value between, say, 0.8 and 1
There was a problem hiding this comment.
(but not exactly 1 for the latter)
There was a problem hiding this comment.
a better way would be to actually add a distorted structure to the test files. This is probably going to come in handy for testing the other site/structure fingerprints as well.
|
I am just going to pull this for now since I'm doing the matminer release and add an issue for revising the test |
No description provided.