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molssi-seamm / molsystem

Molsystem provides a general class for handling molecular and periodic systems
GNU Lesser General Public License v3.0
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Removing periodicity does not correct coordinates #57

Open paulsaxe opened 1 year ago

paulsaxe commented 1 year ago

Setting the periodicity of a periodic system to 0 does not transform the coordinates from fractional to Cartesian coordinates.

paulsaxe commented 1 year ago

Need to ensure that molecules are left intact.