Laboratory of Computational Science and Modeling

Repositories

• scikit-cosmo

  A collection of scikit-learn compatible utilities that implement methods developed in the COSMO laboratory
  Python BSD-3-Clause 6 6 9 8 Updated Jan 18, 2021

• i-pi

  Forked from i-pi/i-pi

  i-PI: a universal force engine
  Python 43 5 0 1 Updated Jan 16, 2021

• chemiscope

  An interactive structure/property explorer for materials and molecules
  JavaScript BSD-3-Clause 6 21 15 2 Updated Jan 16, 2021

• cosmo-tools

  Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO
  TeX 2 0 0 0 Updated Jan 12, 2021

• nice
  Mathematica MIT 0 1 2 1 Updated Jan 7, 2021

• librascal

  A scalable and versatile library to generate representations for atomic-scale learning
  C++ LGPL-3.0 7 27 69 (4 issues need help) 5 Updated Dec 16, 2020

• kernel-tutorials

  A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
  Jupyter Notebook LGPL-3.0 2 6 11 7 Updated Dec 10, 2020

• gle4md

  Utilities to generate input parameters for Generalized Langevin Equation thermostats
  C++ 5 1 0 0 Updated Oct 7, 2020

• glosim2

  A rehaul of the glosim code, adding new features and removing many unused ones.
  Python MIT 6 8 2 0 Updated Aug 13, 2020

• glosim

  A Python package to compute similarities between molecules and structures
  Python MIT 11 22 3 0 Updated Aug 13, 2020

• toolbox

  Assorted libraries and utilities for atomistic simulation analysis
  C++ 3 2 0 0 Updated Jun 23, 2020

• pamm

  Tools for the Probabilistic Analysis of Molecular Motifs method
  Fortran GPL-3.0 3 3 0 1 Updated May 7, 2020

• sketchmap

  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  C++ GPL-3.0 9 29 3 1 Updated Apr 29, 2020

• librascal-example-data

  Data for running examples in librascal
  GPL-3.0 0 0 0 0 Updated Feb 18, 2020

• isv

  An Interactive Sketch-Map Visualizer
  JavaScript MIT 0 2 0 0 Updated Jan 21, 2020

• sampling-tutorial

  Exercise files and handouts for a sampling tutorial, from thermostatting to non-linear dimentionality reduction
  TeX GPL-3.0 0 0 0 0 Updated Nov 29, 2019

• cosmo-post-install

  Forked from edoardob90/cosmo-post-install

  A set of post-installation shell scripts for Ubuntu
  Shell GPL-3.0 274 0 0 0 Updated Sep 20, 2019

• marvel-college

  Teaching materials for a high-school programming camp
  Jupyter Notebook 1 2 0 0 Updated Jul 23, 2019

• SA-GPR
  Python 2 14 3 0 Updated Jul 23, 2019

• gromacs-cosmo

  COSMO version of gromacs
  C 0 1 0 0 Updated Apr 29, 2019

• i-pi-dev_archive

  Development version of i-PI
  Python 13 20 31 5 Updated Nov 1, 2018

• pimd-tutorial

  Inputs and hand-outs for a PIMD tutorial based on i-PI
  TeX 7 6 0 0 Updated Jun 29, 2018

• lammps

  Forked from lammps/lammps

  Internal COSMO developments of LAMMPS source
  C++ GPL-2.0 1,060 0 1 0 Updated Nov 3, 2017

• plumed2

  Forked from plumed/plumed2

  Internal COSMO developments of PLUMED2
  C++ LGPL-3.0 162 0 0 0 Updated Sep 15, 2017

• cosmo-epfl.github.io

  Webpages for the code repositories of the Laboratory of Computational Science and Modelling @ EPFL
  CSS 1 0 0 0 Updated Feb 20, 2017

• q-e

  Forked from certik/q-e

  COSMO custom version of QE
  Fortran GPL-2.0 9 0 1 0 Updated Aug 25, 2016