SUNCAT-Center / CatLearn / 296

74%

master: 74%

Pull #81

travis-ci

fix bug in ligand atoms in adsorbate_pre.py

In the adsorbate_pre.py , at line 511, the function ' info2primary_index(atoms)' produces repeated ligand atoms. Besides, if an adsorbate is at a bridge site or a hollow site, the returned ligand atoms will include site atoms. To fix these two bugs, a line " ligand = [lig for lig in list(np.unique(ligand)) if lig not in site] " is inserted at line 542.

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