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Apptainer Def File #86

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Apptainer Def File #86

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@w34sel w34sel commented Jan 17, 2024

Create a Apptainer Def file usage:

Mount the DB's into the container

export APPTAINER_BIND="<local_path>:/opt/RoseTTAFold2NA/bfd,<local_path>:/opt/RoseTTAFold2NA/RNA,<local_path>:/opt/RoseTTAFold2NA/UniRef30_2020_06,<local_path>:/opt/RoseTTAFold2NA/pdb100_2021Mar03"

# run rosetta2nafold
apptainer run --nv <container_name> <output_dir> <fa_filename> <type_RNA_DNA>

-Removed from run_RF2na.sh on both PATHS for WDIR and SCRIPT the "-s" param

  • added in RF2na-linux.yml the pytorch version 2.0 to avoid the NVTX error
  • fixed a typo in make_rna_msa.sh

w34sel added 3 commits January 17, 2024 10:40
Create a Apptainer Def file usage:
# Mount the DB's into the container
    export APPTAINER_BIND="<local_path>:/opt/RoseTTAFold2NA/bfd,<local_path>:/opt/RoseTTAFold2NA/RNA,<local_path>:/opt/RoseTTAFold2NA/UniR>

    # run rosetta2nafold
    apptainer run --nv <container_name> <output_dir> <fa_filename> <type_RNA_DNA>

-Removed from run_RF2na.sh on both PATHS for WDIR and SCRIPT the "-s" param
- adden in RF2na-linux.yml the pytorch version 2.0 to avoid the NVTX error
- fixed a typo in make_rna_msa.sh
commit id changed :)
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