1. Program overview and install

1.1. Features

  • Cross-program ONIOM calculation

  • Interface with Gaussian, Turbomole, Molcas

  • Reads output from CP2K, Quantum Espresso

  • Mechanical, electrostatic, Ewald and Self-Consistent Ewald embedding

  • Unique dimer detection

  • Excitonic coupling via diabitazation

  • Voronoi volume evaluation and visualisation

1.2. Requirements

  • UNIX type system

  • Python 2.7+ or 3.3+

  • numpy (installed automatically)

  • scipy (installed automatically)

  • SWIG

  • Ewald (custom fork; only necessary for Ewald embedding)

1.3. Installation

  1. Clone the repository to wherever you want to install it:

cd /path/to/dir/
git clone https://github.com/Crespo-Otero-group/fromage.git
cd fromage/

  1. Install

sudo pip install .

  1. Set your environment variables

In your .bashrc, add

export FRO_GAUSS=g16
export FRO_EWALD=Ewald

If you are using different binaries for Gaussian or Ewald, change accordingly.

Voilà!