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Diffstat (limited to 'files/run-peaks.sh')
| -rw-r--r-- | files/run-peaks.sh | 18 |
1 files changed, 18 insertions, 0 deletions
diff --git a/files/run-peaks.sh b/files/run-peaks.sh new file mode 100644 index 0000000..41d5248 --- /dev/null +++ b/files/run-peaks.sh @@ -0,0 +1,18 @@ +#!/bin/sh +#SBATCH --partition=maxwell,cfel +#SBATCH --time=24:00:00 +#SBATCH --nodes=1 +#SBATCH --job-name 5HT2B-all +#SBATCH --output 5HT2B-all-%N-%j.out +#SBATCH --error 5HT2B-all-%N-%j.err +#SBATCH --mail-type FAIL +#SBATCH --mail-user thomas.white@desy.de + +#source /gpfs/cfel/cxi/common/cfelsoft-rh7/setup.sh +#module load crystallography/latest +#export PATH=/install/bin:$PATH + +source /gpfs/cfel/cxi/common/public/cfelsoft-rh7-public/conda-setup.sh +conda activate cfel_crystallography + +indexamajig -i files.lst -o peaks.stream -j `nproc` -g 5HT2B-Liu-2013.geom --peaks=peakfinder8 --threshold=800 --min-pix-count=1 --min-snr=3 --indexing=none |