diff --git a/downloads-generation/data_evaluation/GENERATE.sh b/downloads-generation/data_evaluation/GENERATE.sh
index c2040ff3fbeca21ef2ad7c5b1af3b01f49181008..50f90f99a6d4562bd57cc2efed48f749c62f0b64 100755
--- a/downloads-generation/data_evaluation/GENERATE.sh
+++ b/downloads-generation/data_evaluation/GENERATE.sh
@@ -14,25 +14,6 @@ SCRATCH_DIR=${TMPDIR-/tmp}/mhcflurry-downloads-generation
SCRIPT_ABSOLUTE_PATH="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)/$(basename "${BASH_SOURCE[0]}")"
SCRIPT_DIR=$(dirname "$SCRIPT_ABSOLUTE_PATH")
-if [ "$1" != "cluster" ]
-then
- GPUS=$(nvidia-smi -L 2> /dev/null | wc -l) || GPUS=0
- echo "Detected GPUS: $GPUS"
-
- PROCESSORS=$(getconf _NPROCESSORS_ONLN)
- echo "Detected processors: $PROCESSORS"
-
- if [ "$GPUS" -eq "0" ]; then
- NUM_JOBS=${NUM_JOBS-1}
- else
- NUM_JOBS=${NUM_JOBS-$GPUS}
- fi
- echo "Num jobs: $NUM_JOBS"
- PARALLELISM_ARGS+=" --num-jobs $NUM_JOBS --max-tasks-per-worker 1 --gpus $GPUS --max-workers-per-gpu 1"
-else
- PARALLELISM_ARGS+=" --cluster-parallelism --cluster-max-retries 3 --cluster-submit-command bsub --cluster-results-workdir $HOME/mhcflurry-scratch --cluster-script-prefix-path $SCRIPT_DIR/cluster_submit_script_header.mssm_hpc.lsf"
-fi
-
mkdir -p "$SCRATCH_DIR"
if [ "$2" != "continue-incomplete" ]
then
@@ -88,24 +69,6 @@ else
rm -f benchmark.monoallelic.predictions.csv.bz2
fi
-### AFFINITY PREDICTOR VARIANT: MONOALLELIC
-if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.monoallelic.predictions.csv.bz2" ]
-then
- echo "Reusing existing monoallelic benchmark predictions"
-else
- time mhcflurry-predict \
- benchmark.monoallelic.csv.bz2 \
- --allele-column hla \
- --prediction-column-prefix no_additional_ms_ \
- --models "$(mhcflurry-downloads path models_class1_pan_variants)/models.no_additional_ms" \
- --affinity-only \
- --no-affinity-percentile \
- --out benchmark.monoallelic.predictions.csv \
- --no-throw
- bzip2 -f benchmark.monoallelic.predictions.csv
- ls -lh benchmark.monoallelic.predictions.csv.bz2
-fi
-
### GENERATE BENCHMARK: MULTIALLELIC
if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.multiallelic.csv.bz2" ]
then
@@ -114,79 +77,128 @@ else
cp $SCRIPT_DIR/make_benchmark.py .
time python make_benchmark.py \
--hits "$(pwd)/hits_with_tpm.csv.bz2" \
- --proteome-peptides "$(mhcflurry-downloads path data_mass_spec_benchmark)/proteome_peptides.all.csv.bz2" \
+ --proteome-peptides \""$(mhcflurry-downloads path data_mass_spec_benchmark)/proteome_peptides.all.csv.bz2"\" \
--decoys-per-hit 99 \
--only-format MULTIALLELIC \
--out "$(pwd)/benchmark.multiallelic.csv"
bzip2 -f benchmark.multiallelic.csv
- rm -f benchmark.multiallelic.predictions1.csv.bz2
fi
+rm -rf commands
+mkdir commands
+
+### AFFINITY PREDICTOR VARIANT: MONOALLELIC
+if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.monoallelic.predictions.csv.bz2" ]
+then
+ echo "Reusing existing monoallelic benchmark predictions"
+else
+ echo time mhcflurry-predict \
+ "$(pwd)/benchmark.monoallelic.csv.bz2" \
+ --allele-column hla \
+ --prediction-column-prefix no_additional_ms_ \
+ --models \""$(mhcflurry-downloads path models_class1_pan_variants)/models.no_additional_ms"\" \
+ --affinity-only \
+ --no-affinity-percentile \
+ --out "$(pwd)/benchmark.monoallelic.predictions.csv" \
+ --no-throw >> commands/monoallelic.sh
+ echo bzip2 -f "$(pwd)/benchmark.monoallelic.predictions.csv" >> commands/monoallelic.sh
+fi
+
+
+
### AFFINITY PREDICTORS: MULTIALLELIC
-if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.multiallelic.predictions1.csv.bz2" ]
+if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.multiallelic.production.csv.bz2" ]
then
echo "Reusing existing multiallelic predictions"
else
- time mhcflurry-predict \
- benchmark.multiallelic.csv.bz2 \
+ echo time mhcflurry-predict \
+ "$(pwd)/benchmark.multiallelic.csv.bz2" \
--allele-column hla \
--prediction-column-prefix mhcflurry_production_ \
- --models "$(mhcflurry-downloads path models_class1_pan)/models.combined" \
+ --models \""$(mhcflurry-downloads path models_class1_pan)/models.combined"\" \
--affinity-only \
--no-affinity-percentile \
- --out "$(pwd)/benchmark.multiallelic.predictions1.csv"
+ --out "$(pwd)/benchmark.multiallelic.production.csv" >> commands/multiallelic.production.sh
+ echo bzip2 -f "$(pwd)/benchmark.multiallelic.production.csv" >> commands/multiallelic.production.sh
+fi
- for variant in no_additional_ms compact_peptide affinity_only no_pretrain single_hidden_no_pretrain
- do
- time mhcflurry-predict \
- "$(pwd)/benchmark.multiallelic.predictions1.csv" \
+for variant in no_additional_ms compact_peptide affinity_only no_pretrain single_hidden_no_pretrain
+do
+ if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.multiallelic.${variant}.csv.bz2" ]
+ then
+ echo "Reusing existing multiallelic predictions: ${variant}"
+ else
+ echo time mhcflurry-predict \
+ "$(pwd)/benchmark.multiallelic.csv.bz2" \
--allele-column hla \
--prediction-column-prefix "${variant}_" \
- --models "$(mhcflurry-downloads path models_class1_pan_variants)/models.$variant" \
+ --models \""$(mhcflurry-downloads path models_class1_pan_variants)/models.$variant"\" \
--affinity-only \
--no-affinity-percentile \
- --out "$(pwd)/benchmark.multiallelic.predictions1.csv"
- done
-
- bzip2 -f benchmark.multiallelic.predictions1.csv
- rm -f benchmark.multiallelic.predictions2.csv.bz2
-fi
+ --out "$(pwd)/benchmark.multiallelic.${variant}.csv" >> commands/multiallelic.${variant}.sh
+ echo bzip2 -f "$(pwd)/benchmark.multiallelic.${variant}.csv" >> commands/multiallelic.${variant}.sh
+ fi
+done
### PRESENTATION: WITH FLANKS
-if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.multiallelic.predictions2.csv.bz2" ]
+if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.multiallelic.presentation_with_flanks.csv.bz2" ]
then
- echo "Reusing existing multiallelic predictions2"
+ echo "Reusing existing multiallelic presentation with flanks"
else
- time mhcflurry-predict \
- "$(pwd)/benchmark.multiallelic.predictions1.csv.bz2" \
+ echo time mhcflurry-predict \
+ "$(pwd)/benchmark.multiallelic.csv.bz2" \
--allele-column hla \
--prediction-column-prefix presentation_with_flanks_ \
- --models "$(mhcflurry-downloads path models_class1_presentation)/models" \
+ --models \""$(mhcflurry-downloads path models_class1_presentation)/models"\" \
--no-affinity-percentile \
- --out "$(pwd)/benchmark.multiallelic.predictions2.csv"
-
- bzip2 -f benchmark.multiallelic.predictions2.csv
- rm -f benchmark.multiallelic.predictions3.csv.bz2
+ --out "$(pwd)/benchmark.multiallelic.presentation_with_flanks.csv" >> commands/multiallelic.presentation_with_flanks.sh
+ echo bzip2 -f "$(pwd)/benchmark.multiallelic.presentation_with_flanks.csv" >> commands/multiallelic.presentation_with_flanks.sh
fi
### PRESENTATION: NO FLANKS
-if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.multiallelic.predictions3.csv.bz2" ]
+if [ "$2" == "continue-incomplete" ] && [ -f "benchmark.multiallelic.presentation_without_flanks.csv.bz2" ]
then
- echo "Reusing existing multiallelic predictions3"
+ echo "Reusing existing multiallelic presentation without flanks"
else
- time mhcflurry-predict \
- "$(pwd)/benchmark.multiallelic.predictions2.csv.bz2" \
+ echo time mhcflurry-predict \
+ "$(pwd)/benchmark.multiallelic.csv.bz2" \
--allele-column hla \
- --prediction-column-prefix presentation_with_flanks_ \
- --models "$(mhcflurry-downloads path models_class1_presentation)/models" \
+ --prediction-column-prefix presentation_without_flanks_ \
+ --models \""$(mhcflurry-downloads path models_class1_presentation)/models"\" \
--no-affinity-percentile \
--no-flanking \
- --out "$(pwd)/benchmark.multiallelic.predictions3.csv"
-
- bzip2 -f benchmark.multiallelic.predictions3.csv
+ --out "$(pwd)/benchmark.multiallelic.presentation_without_flanks.csv" >> commands/multiallelic.presentation_without_flanks.sh
+ echo bzip2 -f "$(pwd)/benchmark.multiallelic.presentation_without_flanks.csv" >> commands/multiallelic.presentation_without_flanks.sh
fi
+ls -lh commands
+
+if [ "$1" != "cluster" ]
+then
+ echo "Running locally"
+ for i in $(ls commands/*.sh)
+ do
+ echo "# *******"
+ echo "# Command $i"
+ cat $i
+ bash $i
+ done
+else
+ echo "Running on cluster"
+ for i in $(ls commands/*.sh)
+ do
+ echo "# *******"
+ echo "# Command $i"
+ cat $SCRIPT_DIR/cluster_submit_script_header.mssm_hpc.lsf > ${i}.lsf
+ echo cd "$(pwd)" >> ${i}.lsf
+ cat $i >> ${i}.lsf
+ cat ${i}.lsf
+ bsub -K < {i}.lsf &
+ bash $i
+ done
+ wait
+fi
cp $SCRIPT_ABSOLUTE_PATH .
bzip2 -f "$LOG"
diff --git a/downloads-generation/data_evaluation/cluster_submit_script_header.mssm_hpc.lsf b/downloads-generation/data_evaluation/cluster_submit_script_header.mssm_hpc.lsf
new file mode 100644
index 0000000000000000000000000000000000000000..a0783f2ed9b2b3b32865d3d700aaf531a8056c47
--- /dev/null
+++ b/downloads-generation/data_evaluation/cluster_submit_script_header.mssm_hpc.lsf
@@ -0,0 +1,42 @@
+#!/bin/bash
+#BSUB -J MHCf # Job name
+#BSUB -P acc_nkcancer # allocation account or Unix group
+#BSUB -q gpu # queue
+#BSUB -R rusage[ngpus_excl_p=1] # 1 exclusive GPU
+#BSUB -R span[hosts=1] # one node
+#BSUB -n 1 # number of compute cores
+#BSUB -W 10:00 # walltime in HH:MM
+#BSUB -R rusage[mem=20000] # mb memory requested
+#BSUB -o %J.stdout # output log (%J : JobID)
+#BSUB -eo %J.stderr # error log
+#BSUB -L /bin/bash # Initialize the execution environment
+#
+
+set -e
+set -x
+
+echo "Subsequent stderr output redirected to stdout" >&2
+exec 2>&1
+
+export TMPDIR=/local/JOBS/mhcflurry
+export PATH=$HOME/.conda/envs/py36b/bin/:$PATH
+export PYTHONUNBUFFERED=1
+export KMP_SETTINGS=1
+
+free -m
+
+module add cuda/10.0.130
+module list
+
+export CUDNN_HOME=/hpc/users/odonnt02/oss/cudnn/cuda
+export LD_LIBRARY_PATH=$CUDNN_HOME/lib64:$LD_LIBRARY_PATH
+export CMAKE_LIBRARY_PATH=$CUDNN_HOME/lib64:$CMAKE_LIBRARY_PATH
+export INCLUDE_PATH=$CUDNN_HOME/include:$INCLUDE_PATH
+export C_INCLUDE_PATH=$CUDNN_HOME/include:$C_INCLUDE_PATH
+export CPLUS_INCLUDE_PATH=$CUDNN_HOME/include:$CPLUS_INCLUDE_PATH
+export CMAKE_INCLUDE_PATH=$CUDNN_HOME/include:$CMAKE_INCLUDE_PATH
+
+python -c 'import tensorflow as tf ; print("GPU AVAILABLE" if tf.test.is_gpu_available() else "GPU NOT AVAILABLE")'
+
+env
+