Author: Harsh Bhatia, hbhatia@llnl.gov
TopoMS is a computational tool for detailed topological analysis of molecular and condensed matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules (also known as Bader analysis), as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis.
Update: Please see the script TopoMS/install.topoms.sh, which automates the
following steps.
The only external dependency of TopoMS is VTK (https://www.vtk.org/); recommended
version VTK 7.1. Once VTK has been installed, TopoMS can be installed using
the cmake system. TopoMS requires a C++ compiler supporting OpenMP.
$ pwd
TopoMS/topoms
$ mkdir build
$ cd build
$ cmake -DCMAKE_CXX_COMPILER=<path-to-gnu-c++> .. # path needed for Mac
$ make
Note: If you're using the install scripts, the external dependencies will be installed
in TopoMS/external, and the executables will be installed in TopoMS/build.
The application can be executed by passing a configuration file from command line.
$ TopoMS configuration_file.conf