Skip to content

Wrong inputs in inputs.yaml from API #5

Description

@RubenChM

The input files in https://inria.mddbr.eu/api/rest/current/projects/A00L6.1/inputs do not separate the directory in this project, maybe because of the spaces or the slash in the name:

mds:
    -
        name: 'replica 1/3, 100 ns'
        refframe: 0
        metadata:
            TEMP: 300
        directory: 'replica_1/3, 100 ns'
        input_structure_filepath: 'replica_1/3, 100 ns/structure.pdb'
        input_trajectory_filepaths: 'replica_1/3, 100 ns/trajectory.xtc'

This causes an error on the workflow when using the flag -proj to download it:

(mwf_env) rchaves@OROZCO85:~/Downloads/sophie$ mwf run -proj inr-A00L6 -smp -i tmscore -url https://mdposit-dev.mddbr.eu/api/

Running MDDB workflow (v0.1.6-68-gb0c5bb0a) for project at sophie
Downloading inputs file (inputs.yaml)

  3 MDs are to be run

 Processing MD at replica_13_100_ns
InputError: Missing input structure file "replica_1/3, 100 ns/structure.pdb"
``

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    bugSomething isn't working

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions