https://github.com/lab-cosmo/toolbox

Assorted libraries and utilities for atomistic simulation analysis
https://github.com/lab-cosmo/toolbox

Last synced: 2 months ago
JSON representation

Assorted libraries and utilities for atomistic simulation analysis

• Host: GitHub
• URL: https://github.com/lab-cosmo/toolbox
• Owner: lab-cosmo
• Created: 2014-05-20T11:23:13.000Z (over 10 years ago)
• Default Branch: master
• Last Pushed: 2024-03-19T13:27:28.000Z (10 months ago)
• Last Synced: 2024-08-03T19:08:39.620Z (6 months ago)
• Language: C++
• Size: 578 KB
• Stars: 7
• Watchers: 28
• Forks: 5
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

• best-of-atomistic-machine-learning - GitHub

README

        
*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

```bash

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

```

Then, compiling *toolbox* should be straightforward:

```bash

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

```bash

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

```