~~NOTOC~~
====== Compilation options ======
----

//potfit// supports different options to adjust the optimization process to special needs.
These options need to be specified during the configuration stage.

^  General options  ^^
| [[#bindist|bindist]] | Enable writing the binning distribution file |
| [[#contrib|contrib]] | Enable [[config:bocp|Box of Contributing Particles]] |
| [[#dsf|dsf]] | Enable the damped shift force approach |
| [[#evo|evo]] | Enable evolutionary optimization algorithm |
| [[#fweight|fweight]] | Enable force weight adjustment |
| [[#mpi|mpi]] | Enable MPI parallelization |
| [[#nopunish|nopunish]] | Disable punishments for optimization |
| [[#resc|resc]] | Enable rescaling of tabulated potentials |
| [[#stress|stress]] | Add stress in optimization target |
| [[#uq|uq]] | Generate potential ensemble for uncertainty quantification |

[[#deprecated options|Deprecated options]]

-----

===== General options =====

==== bindist ====

Create a [[output:bindistfile|binning distribution file]] from the provided atomic configurations. This feature is only supported for tabulated potentials.

Use this command line switch during the './waf configure' stage to enable the dist feature:
<code>--enable-bindist</code>

==== contrib ====

Enable support for [[config:bocp|Box of Contributing Particles]].

Use this command line switch during the './waf configure' stage to enable the contrib feature:
<code>--enable-contrib</code>      

==== dsf ====

Use the damped shifted force approach when calculating forces. This feature is only available for 
coulomb-based interactions!

Use this command line switch during the './waf configure' stage to enable the dsf feature:
<code>--enable-dsf</code>
  
==== evo ====

Use the [[algorithms:diffevo|evolutionary algorithm]] instead of [[algorithms:simann|simulated annealing]] when performing the coarse optimization.

Use this command line switch during the './waf configure' stage to enable the evo algorithm:
<code>--enable-evo</code>
   
==== fweight ====

Use [[:fweight|modified weights]] for the forces when calculating the error sum.

Use this command line switch during the './waf configure' stage to enable the fweight feature:
<code>--enable-fweight</code>                               

==== mpi ====

Enable [[running:mpi|MPI parallelization]] for force calculations.

Use this command line switch during the './waf configure' stage to enable the MPI feature:
<code>--enable-mpi</code>   

==== nopunish ====

Disable punishments when calculating the error sum. [[:nopunish]]

Use this command line switch during the './waf configure' stage to enable the nopunish feature:
<code>--enable-nopunish</code>   

==== resc ====

Enable [[:resc|rescaling]] (use with care!). This option is only available for tabulated potentials.

Use this command line switch during the './waf configure' stage to enable the resc feature:
<code>--enable-resc</code>   

==== stress ====

Include [[:stress]] in fitting process. If this is not enabled //potfit// will only use forces and energy in the optimization process.

Use this command line switch during the './waf configure' stage to enable the stress feature:
<code>--enable-stress</code>   

==== uq ====

Generate potential ensemble for [[uq|uncertainty quantification]].

Use this command line switch during the './waf configure' stage to enable the uncertainty quantification feature:
<code>--enable-uq</code> 

-----

===== Deprecated Options =====

The following options have been removed from //potfit// and are no longer supported.

  * limit
  * newscale
  * noresc
  * parab
  * wzero

Short explanations for these options can be found [[options:deprecated|here]].