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faps 1.5 documentation
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Faps user documentation
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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
Table Of Contents
Faps user documentation
Contents
API Docs
Indices and tables
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