Sort atom according to the type_map in Multisystem#109
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Update with upstream
Member
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It is strange that python 3.6-dev passed the unit tests, but 3.5, 3.5-dev and 3.6 failed... |
Member
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It’s the unit test that @felix5572 added. |
njzjz
reviewed
Aug 10, 2020
| if len(new_in_system): | ||
| # A new atom_name appear, add to self.atom_names | ||
| self.atom_names.extend(new_in_system) | ||
| self.atom_names.sort() |
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I am wondering whether we need to sort atom names when self.atom_names does not have the enough elements?
Contributor
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I have make a pr in your repo, this bug would be fixed. Please take a look. @zezhong-zhang |
bug fix to help your pull request && modify set subtraction
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Author
Many thanks for your help, pr now merged in my repo. @felix5572 |
njzjz
approved these changes
Aug 11, 2020
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At present, the order will change when calling the check_atom_names.