Révision f43a1b4c global_script.sh

b/global_script.sh
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#!/bin/bash
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user="$(pwd | awk -F"/" '{print $3}')"


  		





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file_path="$(find /home/${user} -name "DockOnSurf_path")"


  		





  
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file_path="$(find $HOME -name "DockOnSurf_path")"


  		





  
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echo $file_path


  		





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### Mise en place de l'arborescence


  		





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${DockOnSurf_path}/modules/launch_cp2k_molecule_seule.sh $molecule


  		





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### Attente jusqu'à ce que tous les calculs aient fini


  		





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mol="$(echo $molecule | cut -c1-10)"


  		





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while [ "$(qstat | grep $mol | wc -l)" != 0 ];


  		





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do 


  		





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	sleep 30


  		





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done


  		





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echo ' -- ALL CALCULATIONS FOR MOLECULE ALONE HAVE BEEN DONE --'


  		





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### Suppression des fichiers inutiles


  		





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${DockOnSurf_path}/modules/launch_script+diss.sh $molecule


  		





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### Attente jusqu'à ce que tous les calculs aient fini


  		





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mol2="$(echo $molecule | cut -c1-5)"


  		





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while [ "$(qstat | grep surf_${mol2} | wc -l)" != 0 ];


  		





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do 


  		





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	sleep 30


  		





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done


  		





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echo ' -- ALL CALCULATIONS FOR ADSORPTION STRUCTURES HAVE BEEN DONE --'


  		





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### Suppression des fichiers inutiles


  		





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${DockOnSurf_path}/modules/script_grandes_molecules+diss.sh $molecule $num_center ${nb_at_surf} ${cutoff}


  		





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echo ' -- CLUSTERING HAS BEEN DONE AND CLUSTER CENTERS CALCULATIONS HAVE BEEN LAUNCHED --'


  		





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### Attente jusqu'à ce que tous les calculs aient fini


  		





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while [ "$(qstat | grep surf_${mol2} | wc -l)" != 0 ];


  		





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do


  		





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        sleep 30


  		





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done


  		





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echo ' -- ALL CLUSTER CENTERS CALCULATIONS HAVE BEEN DONE --'


  		





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