Use surge for molecule generation.
The original surge repository is StructureGenerator/surge.
Some libraries are changed for the convenience of windows developers, details see saltball/usenauty.
git clone https://github.com/Franklalalala/usesurge
cd usesurge
mkdir build
cd build
cmake .. -G "Unix Makefiles"
makeThe CXX standard is set to be 17, which means the gcc version needs to be 8 or higher, or a higher version of IDE, such as Visual Studio 2017.
The cmake version need to be 3.1 or higher.