SPHERES is a program package written in C++ for optimising and analysing cluster structures.
The program was developed using the clang++-6.0 compiler on Ubuntu 18.04 LTS.
The program uses the machine learning library dlib to carry out optimisations. Version 19.2 should be installed on your system.
Open the included Makefile and set the MATLIB variable to the dlib-19.2 installation directory.
make
Your are done!
optimize [filename]
[filename] must contain a list of 3D coordinates. Individual structures must be separated by a single blank line. The file must end in a single blank line.
analyze
Automatically opens the file coords produced by optimize [filename].
match [filename1] [filename2]
[filename1] and [filename2] must be of the same format as [filename].
global [number-of-atoms] [number-of-steps]
Starts a basinhopping run with the given parameters.