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Program overview and install

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

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)

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!