omic/bioemu
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7 Commits

Author SHA1 Message Date
Olamide Isreal
4cd23d549b Fix HOME env for colabfold weight download, increase resources, use v3 tag 2026-03-26 17:46:41 +01:00
Olamide Isreal
844d34c04a Use bioemu:v2 tag to force k8s to pull fixed image with UID 1000 user 2026-03-26 16:14:53 +01:00
Olamide Isreal
e172ccc453 Simplify workflow: separate processes per protein, avoid filter/map chains 
Split GENERATE_STRUCTURE into two explicit processes to avoid
channel filter/map/first() chains that cause StackOverflowError
in Nextflow 24.10.x
 2026-03-26 14:55:33 +01:00
Olamide Isreal
ce1f5dff03 Fix StackOverflowError: use Channel.fromPath instead of Channel.fromList with file() 2026-03-26 14:30:02 +01:00
Olamide Isreal
f776745722 Configure bioemu for WES deployment 
- Update main.nf: Harbor container image, PVC mount paths, remove containerOptions and stageInMode
- Update nextflow.config: Add k8s/k8s_gpu profiles, minimal config for WES injection
- Update params.json: Correct paths for eureka PVC
- Update Dockerfile.wes: CUDA base image for GPU support
 2026-03-26 14:11:57 +01:00
olamide24
83525663c9 Implement interface-adaptive binding energy calculator 2025-03-06 12:51:36 -08:00
olamide24
2cfbf64e92 Add BioEmu Nextflow pipeline implementation 2025-03-04 09:38:55 -08:00