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options:main [2018/09/19 17:46] – ↷ Links adapted because of a move operation danieloptions:main [2019/10/08 18:08] (current) – [uq] daniel
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 //potfit// supports different options to adjust the optimization process to special needs. //potfit// supports different options to adjust the optimization process to special needs.
 These options need to be specified during the configuration stage. 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 ===== ===== 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 ==== ==== contrib ====
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 Use this command line switch during the './waf configure' stage to enable the contrib feature: Use this command line switch during the './waf configure' stage to enable the contrib feature:
 <code>--enable-contrib</code>       <code>--enable-contrib</code>      
- 
-==== dist ==== 
- 
-Create a [[:distfile|radial distribution file]] from the provided atomic configurations. 
- 
-Use this command line switch during the './waf configure' stage to enable the dist feature: 
-<code>--enable-dist</code> 
  
 ==== dsf ==== ==== dsf ====
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 ==== evo ==== ==== evo ====
  
-Use the evolutionary algorithm instead of simulated annealing when performing the coarse optimization.+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: Use this command line switch during the './waf configure' stage to enable the evo algorithm:
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 ==== mpi ==== ==== mpi ====
  
-Enable [[:mpi|MPI parallelization]] for force calculations.+Enable [[running:mpi|MPI parallelization]] for force calculations.
  
 Use this command line switch during the './waf configure' stage to enable the MPI feature: Use this command line switch during the './waf configure' stage to enable the MPI feature:
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 ==== resc ==== ==== resc ====
  
-Enable [[:resc|rescaling]] (use with care!)+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: Use this command line switch during the './waf configure' stage to enable the resc feature:
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 ==== stress ==== ==== stress ====
  
-Include [[:stress]] in fitting process+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: Use this command line switch during the './waf configure' stage to enable the stress feature:
 <code>--enable-stress</code>    <code>--enable-stress</code>   
  
-=====  Deprecated Options in the Compilation Target  =====+==== 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.+The following options have been removed from //potfit// and are no longer supported.
  
   * limit   * limit
options/main.1537371964.txt.gz · Last modified: 2018/09/19 17:46 by daniel