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ONIOM capping with chemical groups #141

Merged
merged 9 commits into from
Apr 12, 2022
Merged

ONIOM capping with chemical groups #141

merged 9 commits into from
Apr 12, 2022

Commits on Apr 1, 2022

  1. Rough implementation for other chemical groups capping in ONIOM.

    @alexfleury-sb
    alexfleury-sb committed Apr 1, 2022
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Commits on Apr 2, 2022

  1. Fix support for not string capping group.

    @alexfleury-sb
    alexfleury-sb committed Apr 2, 2022
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  2. Remove done todo.

    @alexfleury-sb
    alexfleury-sb committed Apr 2, 2022
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Commits on Apr 4, 2022

  1. Added test, fix bug and NH2 chem group.

    @alexfleury-sb
    alexfleury-sb committed Apr 4, 2022
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  2. Code format.

    @alexfleury-sb
    alexfleury-sb committed Apr 4, 2022
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  3. Codestyle and removed random rotation in testing.

    @alexfleury-sb
    alexfleury-sb committed Apr 4, 2022
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  4. Typos.

    @alexfleury-sb
    alexfleury-sb committed Apr 4, 2022
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Commits on Apr 12, 2022

  1. First review comments.

    @alexfleury-sb
    alexfleury-sb committed Apr 12, 2022
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  2. Specific warning filter.

    @alexfleury-sb
    alexfleury-sb committed Apr 12, 2022
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