dvc.lock

schema: '2.0'
stages:
  GetAtoms:
    cmd: "python3 -c \"from main import GetAtoms; GetAtoms.load(name='GetAtoms').run_and_save()\"\
      \ "
    params:
      params.yaml:
        GetAtoms:
          size: 2
    outs:
    - path: nodes/GetAtoms/outs.json
      md5: 6b5a79446c5355a71fa33d4aaed92041
      size: 5762
  RunMD:
    cmd: "python3 -c \"from main import RunMD; RunMD.load(name='RunMD').run_and_save()\"\
      \ "
    deps:
    - path: nodes/GetAtoms/outs.json
      md5: 6b5a79446c5355a71fa33d4aaed92041
      size: 5762
    params:
      params.yaml:
        RunMD:
          dump_interval: 5
          steps: 50
          temperature: 300
          timestep: 1.0
    outs:
    - path: nodes/RunMD/outs.json
      md5: 8d9d8304b0db3e6e6e2742aa5410d676
      size: 453978
  ComputeRDF:
    cmd: "python3 -c \"from main import ComputeRDF; ComputeRDF.load(name='ComputeRDF').run_and_save()\"\
      \ "
    deps:
    - path: nodes/RunMD/outs.json
      md5: 8d9d8304b0db3e6e6e2742aa5410d676
      size: 453978
    params:
      params.yaml:
        ComputeRDF:
          nbins: 500
          rmax: 3.6
    outs:
    - path: nodes/ComputeRDF/nice_plot.csv
      md5: 0d6380472e07373b58c72ef9cf55e802
      size: 14815
    - path: nodes/ComputeRDF/outs.json
      md5: 578b43e502f015cf53aeb7ea09553d2f
      size: 11207