diff --git a/scripts/align.sh b/scripts/align.sh index 71111ed149df8926bbef630f9dfa37568b662ad7..c1e63c5685f55110262bc21b7458a155ccf59e35 100755 --- a/scripts/align.sh +++ b/scripts/align.sh @@ -11,7 +11,7 @@ module load GCC module load bzip2 module load CUDA source ~/.bash_profile -conda activate /g/arendt/npapadop/repos/condas/maf +conda activate /g/arendt/npapadop/repos/condas/CoFFE MMSEQS="/g/arendt/npapadop/repos/MMseqs2/build/bin/mmseqs" QUERY="/g/arendt/data/spongilla_singlecell_dataset/spongilla_lacustris_Trinity.fasta.transdecoder_70AA_mediumheader.fasta" @@ -20,4 +20,4 @@ BASE="/scratch/npapadop/" cd "${BASE}" colabfold_search "${QUERY}" database/ ./ --mmseqs "${MMSEQS}" --threads 32 -module unload \ No newline at end of file +module unload diff --git a/scripts/databases.sh b/scripts/databases.sh index f9521980966de1d8dcf2431a3e8446617980e263..499d9c6b9a0eb7d5eebb682ae5a7ca83b60b7036 100755 --- a/scripts/databases.sh +++ b/scripts/databases.sh @@ -69,4 +69,4 @@ if [ ! -f COLABDB_READY ]; then fi module unload aria2 -module unload bzip2 \ No newline at end of file +module unload bzip2 diff --git a/scripts/predict_structures.sh b/scripts/predict_structures.sh index 7fb769afbb660a8116f78f2841f86c9f57499fa1..dd26834b94404f095d9f48c6e8338e5366430828 100755 --- a/scripts/predict_structures.sh +++ b/scripts/predict_structures.sh @@ -20,7 +20,7 @@ shift shift unset CONDA_SHLVL eval "$(conda shell.bash hook)" -conda activate /g/arendt/npapadop/repos/condas/milot +conda activate /g/arendt/npapadop/repos/condas/CoFFE export TF_FORCE_UNIFIED_MEMORY=1 mkdir -p ${OUTPUT} colabfold_batch "$INPUT" "$OUTPUT" --stop-at-score 85 diff --git a/scripts/submit_colab.sh b/scripts/submit_colab.sh index 0b7be968b937a3dba799bb6a3b46348bdc443ad8..6c70c551372d7166a8dd73f9048cb3f990eac108 100755 --- a/scripts/submit_colab.sh +++ b/scripts/submit_colab.sh @@ -1,5 +1,5 @@ #!/bin/bash -ex for i in $(seq 1 32); do - sbatch /g/arendt/npapadop/repos/spongfold/milot.sh /scratch/npapadop/msas/batch"$i" /scratch/npapadop/res_batch"$i" + sbatch /g/arendt/npapadop/repos/spongfold/scripts/predict_structures.sh /scratch/npapadop/msas/batch"$i" /scratch/npapadop/res_batch"$i" done