Upload results to S3 via boto3 instead of publishDir (fixes S3 write)

main.nf

@@ -10,32 +10,25 @@ params.debug = false
 
 process POCKETMINER {
     container 'harbor.cluster.omic.ai/omic/pocketminer:v2'
-    publishDir params.outdir, mode: 'copy'
 
     input:
         val pdb_path
 
     output:
-        path "*-preds.npy", emit: predictions_npy
-        path "*-predictions.txt", emit: predictions_txt
-        path "*-summary.json", emit: summary
-        path "*_X.npy", optional: true, emit: features_debug
-        path "*_S.npy", optional: true, emit: sequence_debug
-        path "*_mask.npy", optional: true, emit: mask_debug
+        path "results/*", emit: all_results
         path "run.log", emit: log
 
     script:
         def debug_flag = params.debug ? '--debug' : ''
+        def outdir = params.outdir
         """
         set +e
         touch run.log
+        mkdir -p results
 
         echo "=== Environment Debug ===" >> run.log
         echo "Input path: ${pdb_path}" >> run.log
-        echo "AWS_ENDPOINT_URL: \${AWS_ENDPOINT_URL:-not set}" >> run.log
-        echo "AWS_ACCESS_KEY_ID set: \${AWS_ACCESS_KEY_ID:+yes}" >> run.log
-        ls /omic/eureka/ >> run.log 2>&1 || echo "/omic/eureka not mounted" >> run.log
-        echo "=== End Debug ===" >> run.log
+        echo "Output path: ${outdir}" >> run.log
 
         PDB_FILE=""
 
@@ -56,65 +49,66 @@ process POCKETMINER {
             fi
         fi
 
-        # Method 3: Download from MinIO using python
+        # Method 3: Download from MinIO using boto3
         if [ -z "\$PDB_FILE" ]; then
-            S3_PATH="${pdb_path}"
             ENDPOINT="\${AWS_ENDPOINT_URL:-http://datalake-hl.datalake.svc.cluster.local:9000}"
-            echo "Downloading via python S3 from: \$ENDPOINT" >> run.log
-            echo "S3 path: \$S3_PATH" >> run.log
-            echo "AWS_ACCESS_KEY_ID: \${AWS_ACCESS_KEY_ID:+set}" >> run.log
-            echo "AWS_SECRET_ACCESS_KEY: \${AWS_SECRET_ACCESS_KEY:+set}" >> run.log
-            echo "AWS_ENDPOINT_URL: \${AWS_ENDPOINT_URL:-not set}" >> run.log
-
+            echo "Downloading via boto3 from: \$ENDPOINT" >> run.log
             python -c "
-import os, sys
-s3_path = os.environ.get('S3_INPUT', '${pdb_path}')
-endpoint = os.environ.get('AWS_ENDPOINT_URL', 'http://datalake-hl.datalake.svc.cluster.local:9000')
-path = s3_path.replace('s3://', '')
-parts = path.split('/', 1)
-bucket, key = parts[0], parts[1]
-print(f'Bucket: {bucket}, Key: {key}, Endpoint: {endpoint}')
-import boto3
+import os, sys, boto3
 from botocore.client import Config
-s3 = boto3.client('s3',
-    endpoint_url=endpoint,
+s3_path = '${pdb_path}'.replace('s3://', '')
+bucket, key = s3_path.split('/', 1)
+endpoint = os.environ.get('AWS_ENDPOINT_URL', 'http://datalake-hl.datalake.svc.cluster.local:9000')
+print(f'Bucket: {bucket}, Key: {key}')
+s3 = boto3.client('s3', endpoint_url=endpoint,
     aws_access_key_id=os.environ.get('AWS_ACCESS_KEY_ID', ''),
     aws_secret_access_key=os.environ.get('AWS_SECRET_ACCESS_KEY', ''),
-    config=Config(signature_version='s3v4'),
-    region_name='us-east-1'
-)
+    config=Config(signature_version='s3v4'), region_name='us-east-1')
 s3.download_file(bucket, key, 'input.pdb')
-size = os.path.getsize('input.pdb')
-print(f'Downloaded {size} bytes')
+print(f'Downloaded {os.path.getsize(\"input.pdb\")} bytes')
 " >> run.log 2>&1
             if [ -f input.pdb ] && [ -s input.pdb ]; then
-                echo "S3 download successful (\$(wc -c < input.pdb) bytes)" >> run.log
                 PDB_FILE="input.pdb"
-            else
-                echo "S3 download failed - check run.log" >> run.log
-                cat run.log
-                rm -f input.pdb
             fi
         fi
 
         set -e
 
         if [ -z "\$PDB_FILE" ] || [ ! -f input.pdb ]; then
-            echo "ERROR: Could not retrieve PDB file from any source" >> run.log
+            echo "ERROR: Could not retrieve PDB file" >> run.log
             cat run.log
             exit 1
         fi
 
-        echo "PDB file ready (\$(wc -c < input.pdb) bytes)" >> run.log
         PDB_BASENAME="\$(basename '${pdb_path}' .pdb)"
 
         python /workspace/entrypoint.py \\
             --pdb input.pdb \\
-            --output-folder . \\
+            --output-folder results \\
             --output-name "\$PDB_BASENAME" \\
             --model-path ${params.model_path} \\
             ${debug_flag} 2>&1 | tee -a run.log
 
+        # Upload results to S3
+        echo "Uploading results to ${outdir}..." >> run.log
+        python -c "
+import os, boto3
+from botocore.client import Config
+outdir = '${outdir}'.replace('s3://', '')
+bucket, prefix = outdir.split('/', 1)
+endpoint = os.environ.get('AWS_ENDPOINT_URL', 'http://datalake-hl.datalake.svc.cluster.local:9000')
+s3 = boto3.client('s3', endpoint_url=endpoint,
+    aws_access_key_id=os.environ.get('AWS_ACCESS_KEY_ID', ''),
+    aws_secret_access_key=os.environ.get('AWS_SECRET_ACCESS_KEY', ''),
+    config=Config(signature_version='s3v4'), region_name='us-east-1')
+for f in os.listdir('results'):
+    filepath = os.path.join('results', f)
+    if os.path.isfile(filepath):
+        key = f'{prefix}/{f}'
+        s3.upload_file(filepath, bucket, key)
+        print(f'Uploaded {f} -> s3://{bucket}/{key}')
+" >> run.log 2>&1
+
         echo "Pipeline completed successfully" >> run.log
         """
 }