Faps user documentation

Release:1.5 Date:Oct 19, 2017

Contents

• Introduction
  • A code for Fully Automated Adsorption Analysis in Porous Solids
• Quickstart examples
  • Your first calculation
  • Repeating calculation parts
  • Isotherm calculation
  • Uncharged guest
  • Multiple guest with fugacity corrections
  • Siesta calculation
  • Charge equilibration
  • GULP Charge equilibration
  • Accessible surface maps
  • Fast force field optimisation
  • Higher quality DFT
  • Where next?
• Installation
  • Requirements
  • System installed faps
  • Mercurial clone
• Setting up web interface
• Setting up executables and additional files
  • Executables
  • Pseudopotentials
  • Custom job types and guests
• Running faps
  • Structure files
  • Config files
  • Library files
• Available Modules
  • Structure reading
  • Force field optimisation
  • DFT calculations
  • Charge calculation
  • Monte Carlo calculation
  • Binding site location
  • Geometric properties
• Options
  • Configuration file format
  • List of all available options
  • Commandline options
• Guests
  • Available guests
  • Customising guests
• Changelog
  • Development
  • 1.5 series
  • 1.4 series
  • previous versions

API Docs

• faps module
• config module
• backend package
  • Submodules
  • backend.cif_file module
  • backend.sql module
  • Module contents
• binding_sites package
  • Submodules
  • binding_sites.absl module
  • Module contents
• cube module
• elements module
• eos package
  • Submodules
  • eos.peng_robinson module
  • Module contents
• job_handler module
• logo module
• parameters package
  • Module contents
• symmetry package
  • Module contents

Indices and tables

• Index
• Module Index
• Search Page