55 lines
1.2 KiB
Plaintext
55 lines
1.2 KiB
Plaintext
// Manifest for Nextflow metadata
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manifest {
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name = 'LigandMPNN-Nextflow'
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author = 'Generated from LigandMPNN repository'
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homePage = 'https://github.com/dauparas/LigandMPNN'
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description = 'Nextflow pipeline for LigandMPNN - Protein sequence design with ligand context'
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mainScript = 'main.nf'
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version = '1.0.0'
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}
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// Global default parameters
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params {
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pdb = "s3://omic/eureka/ligandmpnn/1BC8"
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outdir = "s3://omic/eureka/ligandmpnn/output"
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model_type = "ligand_mpnn"
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temperature = 0.1
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seed = 111
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batch_size = 1
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number_of_batches = 1
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chains_to_design = ""
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fixed_residues = ""
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}
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// Container configurations
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docker {
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enabled = true
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runOptions = '--gpus all'
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}
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// Process configurations
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process {
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cpus = 4
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memory = '16 GB'
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}
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// Execution configurations
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executor {
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$local {
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cpus = 8
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memory = '32 GB'
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}
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}
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// Kubernetes profile for WES execution
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profiles {
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k8s {
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docker.enabled = false
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process.container = 'harbor.cluster.omic.ai/omic/ligandmpnn:v2'
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}
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k8s_gpu {
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docker.enabled = false
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process.container = 'harbor.cluster.omic.ai/omic/ligandmpnn:v2'
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}
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}
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