toolbox library and utilities

A set of utilities and library functions to facilitate writing of scientific codes -- with a particular focus on the analysis of atomistic simulations.

Compilation and dependencies

Compilation of the toolbox libraries and tools should not be too difficult. It requires that FFTW3 and LAPACK libraries are installed on the system, and a C++ compiler.

On a Ubuntu system the dependencies can be satisfied by installing

sudo apt-get install build-essential liblapack-dev libfftw3-dev

Then, compiling toolbox should be straightforward:

cd src
make

The resulting executables will be generated in bin.

One can modify the default parameters for the compiler and library paths by creating a arch.xxx file in the main path, and specifying which architecture file to load by running

cd src
ARCH=xxx make

e.g. if you want to build with regex support and have boost-regex installed, you can use

ARCH=boost make

Maintainers

This project is maintained by @ceriottm, who will reply to issues and pull requests opened on this repository as soon as possible. You can mention them directly if you did not receive an answer after a couple of days.