V2/format with black #504
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V2/format with black #504
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The introduction of torch_scatter changes the attribute of MolGraph to E, V, edge_index, and rev_edge_index. Others are gone. The Test of V is mainly covered by the test of _calc_node_feature_matrix; the test of E should be partially covered by the test of _calc_edge_feature. So the test of __call__ majorly covers 1. the shape of E and V; 2. examine edge_index and rev_edge_index are expected. When testing the later two attributes, an equivalent but slightly different implementation is used.
1. Create mode_balanced and mode_imbalanced fixture. Behavior change: Originally, each smiles is only tested on one specific mode for some tests. Now, test each smiles on all relevant modes with these new fixtures. This is okay as each test is extremely fast. 2. add rxn_smi fixture to avoid parametrize rxn_smiles every time 3. reuse fixtures of mode_name and rxn_mode to avoid parametrize AVAILABLE_RXN_MODE_NAMES 4. avoid using xxx.items in parametrize as the sequence is not guaranteed. Use dict get inside the unit tests.
kevingreenman
approved these changes
Dec 16, 2023
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Description
This PR formats the entire
chemprop/v2codebase withblackandautopep8and addresses a majority of the warnings fromflake8PR stack:
RegistryAction#497