libmsym is a C library dealing with point group symmetry in molecules.
Determine, symmetrize and generate molecules of any point group as well determine/select subgroups. Get symmetrically equivalent elements and symmetrize translation of any any element in a molecule.
Generate character tables for any point group (complex characters form reducible representations)
Generate SALCs of real spherical harmonics with any angular momentum for point groups with real characters (Ci, Cs, Cnv, Dn, Dnh, Dnd, Td, O, Oh, I and Ih), as well as symmetrize orbitals, determine partner functions etc.
git clone https://github.com/mcodev31/libmsym.git cd libmsym mkdir build cd build # build as shared library; build examples (built in ./examples, not installed) cmake -DBUILD_SHARED_LIBS:BOOL=ON -DMSYM_BUILD_EXAMPLES:BOOL=ON ../. make # sudo only required if installing in directory not owned by user # use -DCMAKE_INSTALL_PREFIX:PATH=<libmsym installation path> to change sudo make install # run examples ./examples/msym_example <input xyz-file> ./examples/msym_tex D13h D13h.tex
The libmsym module requires python 3.
If you have installed the libmsym library in a location that can be found by your loader (e.g. ldconfig):
cd ../bindings/python # install libmsym module in user site python setup.py install --user # run example python ./examples/msympy_example.py <input xyz-file> <output xyz-file>
If you want to install libmsym in a custom directory, the easies way it to use cmake:
# install libmsym shared library in $HOME/lib and the python module in the user site cmake -DMSYM_BUILD_PYTHON:BOOL=ON -DBUILD_SHARED_LIBS:BOOL=ON -DCMAKE_INSTALL_PREFIX=$HOME/lib -DMSYM_PYTHON_INSTALL_OPTS=--user ../. make install # run example python ../bindings/python/examples/msympy_example.py <input xyz-file> <output xyz-file>
methods dealing with SALCs etc. require numpy to be installed
v0.1.0 is not compatible with v0.2.0