Packmol constraints #4409
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Packmol constraints #4409
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Added some sanity checks. Added unit tests.
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@gpetretto can you do a quick check ? |
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Added atoms constraints as well. This should be completely general now for use with packmol. |
Added missing argument in docstring.
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Added possibility to set individual constraints in packmol.
Added some sanity checks.
Added unit tests.