akakcolin / libmsym

molecular point group symmetry lib

libmsym v0.2.2

libmsym is a C library dealing with point group symmetry in molecules.

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.

character tables

Generate character tables for any point group (complex characters form reducible representations)

wave functions

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.

installing

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

python

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

notes

v0.1.0 is not compatible with v0.2.0