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Opis

Program za paraleliziranje i automatiziranje pokretanja softvera Structure, fastStructure, MavericK i ALStructure.

Dostupne verzije

Verzija	Modul	Supek	Padobran
1.0	scientific/structure_threader/1.0

Primjer korištenja

structure_threader je dopremljen sa apptainerom tako da se mora koristiti structure_threader.sh wraper
za flag -st potrebno je dati putanju za željeni structure
- str_bin=/usr/local/bin/structure
- str_bin=/usr/local/bin/fastStructure
- str_bin=/usr/local/bin/MavericK

#!/bin/bash

#PBS -N structure_threader-ex
#PBS -l select=1:ncpus=64:mem=16GB
#PBS -j oe
#PBS -q cpu

cd $PBS_O_WORKDIR

module load scientific/structure_threader/1.0

str_bin=/usr/local/bin/structure

structure_threader.sh structure_threader run -i scilla_m10/scillastructureisabella_EDITED.txt -K 8 -R 10 --params scilla_m10/scillastructureisabella_mainparams.txt -o scilla_m10/results_edited_10 -t $NCPUS -st ${str_bin}