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Development Test Script doesn't work. #38

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vicyang-aws opened this issue Feb 27, 2025 · 0 comments
Open

Development Test Script doesn't work. #38

vicyang-aws opened this issue Feb 27, 2025 · 0 comments

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@vicyang-aws
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As per README.md doc shows, if run below script, there would be some errors.

./scripts/testrun.sh \
  -c "rfdiffusion" \
  -w "rfdiffusion-proteinmpnn" \
  -a "123456789123" \
  -r "us-east-1"\
  -o "arn:aws:iam::123456789123:role/my-omics-role" \
  -b "123456789123-my-omics-bucket" \
  -p file://test_data/rfdiffusion_test.json

Analysis as below.

  1. There is no template/example for rfdiffusion_test.json
  2. Some prerequisite conditions are not mentioned clearly. Like how to prepare pdb files.
  3. After running testrun.sh, it will make use of files under assets/workflows/rfdiffusion-proteinmpnn/ to create a workflow in HealthOmics, but this assets/workflows/rfdiffusion-proteinmpnn/nextflow.config file is not processed correctly. The templates {{S3_BUCKET_NAME}},{{rfdiffusion:latest}} are not replaced with parameters.```
    scaffold_pdb = 's3://{{S3_BUCKET_NAME}}/tests/inputs/3EAK_scaffold.pdb'
...
    rfdiffusion_params = 's3://{{S3_BUCKET_NAME}}/ref-data/rfdiffusion_parameters/Complex_Fold_base_ckpt.pt'
    proteinmpnn_params  = 's3://{{S3_BUCKET_NAME}}/ref-data/proteinmpnn_parameters/abmpnn.pt'

}

process {
    withLabel: rfdiffusion { container = "{{rfdiffusion:latest}}"}
}
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