diff --git a/CHANGELOG.md b/CHANGELOG.md index f43c0e93..65441300 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -90,9 +90,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [[PR #446](https://github.com/nf-core/proteinfold/pulls/446)] - Fix warnings from Nextflow lint. - [[PR #451](https://github.com/nf-core/proteinfold/pulls/451)] - Remove af2 multimer padding from msa plots. - [[#417](https://github.com/nf-core/proteinfold/issues/417)] - Add `boltz_use_kernels` parameter to enable/disable using optimized Triton-based CUDA kernels CUDA kernels for Boltz inference. -- [[#285](https://github.com/nf-core/proteinfold/issues/285)] - Adding contributors to manifest. -- [[PR #460](https://github.com/nf-core/proteinfold/pulls/460)] - Use `nvidia-smi` to obtaion number of SM. - [[#417](https://github.com/nf-core/proteinfold/issues/417)] - Handle incompatible CUDA kernel errors in Boltz by automatically retrying with `--use_kernels` false. +- [[#285](https://github.com/nf-core/proteinfold/issues/285)] - Adding contributors to manifest. +- [[PR #460](https://github.com/nf-core/proteinfold/pulls/460)] - Use `nvidia-smi` to obtain number of SM. - [[PR #454](https://github.com/nf-core/proteinfold/pulls/454)] - Update publishdir patterns for alphafold2 modules. - [[PR #458](https://github.com/nf-core/proteinfold/pulls/458)] - Update publishdir patterns for colabfold module. - [[#313](https://github.com/nf-core/proteinfold/issues/313)] - Harmonize colabfold metrics extraction with other modes. @@ -101,6 +101,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [[PR #461](https://github.com/nf-core/proteinfold/pulls/461)] - Update publishdir patterns for HelixFold3 module - [[PR #462](https://github.com/nf-core/proteinfold/pulls/462)] - Update publishdir patterns for RoseTTAFold-All-Atom modules - [[PR #464](https://github.com/nf-core/proteinfold/pulls/454)] - Update publishdir patterns for Boltz module +- [[PR #466](https://github.com/nf-core/proteinfold/pulls/464)] - Update module conf and publishdir patterns for ESMFold, pass through container args - [[PR #469](https://github.com/nf-core/proteinfold/pulls/454)] - HTML reports now in /reports output directory ### Parameters diff --git a/conf/modules b/conf/modules new file mode 100644 index 00000000..e69de29b diff --git a/conf/modules_esmfold.config b/conf/modules_esmfold.config index 3468718f..258e8f17 100644 --- a/conf/modules_esmfold.config +++ b/conf/modules_esmfold.config @@ -13,18 +13,22 @@ process { withName: 'RUN_ESMFOLD' { ext.args = {params.use_gpu ? '' : '--cpu-only'} + containerOptions = { + workflow.containerEngine in ['singularity', 'apptainer'] ? + '--nv --env TRITON_CACHE_DIR=/tmp/triton_cache --env XDG_CACHE_HOME=/tmp' : + '' + } publishDir = [ [ - path: { "${params.outdir}/esmfold/default" }, + path: { "${params.outdir}/esmfold/${meta.id}" }, mode: 'copy', - saveAs: { filename -> filename.equals('versions.yml') ? null : filename }, - pattern: '*.*' + pattern: '*_plddt.tsv' ], [ - path: { "${params.outdir}/esmfold/default/top_ranked_structures" }, + path: { "${params.outdir}/esmfold/top_ranked_structures" }, mode: 'copy', saveAs: { "${meta.id}.pdb" }, - pattern: '*.pdb' + pattern: '*_esmfold.pdb' ] ] }