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mcocdawc / chemcoord

A python module for manipulating cartesian and internal coordinates.
GNU Lesser General Public License v3.0
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Detect point groups #38

Closed mcocdawc closed 7 years ago

mcocdawc commented 7 years ago

Write wrappers for libmsym to detect point groups and/or symmetrise molecules.

Especially write extended cartesian class that preserves point group.

mcocdawc commented 7 years ago

Implement get_symmetrised into pymatgen