dvc.lock

schema: '2.0'
stages:
  water:
    cmd: zntrack run ipsuite.data_loading.add_data_h5md.AddDataH5MD --name water
    deps:
    - path: data/water.h5
      hash: md5
      md5: 7b1c86b6ad88c9e413809b907c103d5b
      size: 3664392
    outs:
    - path: nodes/water/node-meta.json
      hash: md5
      md5: 65e74c0d3d29e895c92aaef1b4b054cb
      size: 64
  BMIM_BF4_363_15K:
    cmd: zntrack run ipsuite.data_loading.add_data_ase.AddData --name BMIM_BF4_363_15K
    deps:
    - path: data/BMIM_BF4_363_15K.extxyz
      hash: md5
      md5: 5e5c8572ec2742c248c8bd8dc0ac95a2
      size: 950298
    params:
      params.yaml:
        BMIM_BF4_363_15K:
          lines_to_read:
    outs:
    - path: nodes/BMIM_BF4_363_15K/frames.h5
      hash: md5
      md5: b85348eed140dcd85b9cb3cb4a5634e5
      size: 480472
    - path: nodes/BMIM_BF4_363_15K/node-meta.json
      hash: md5
      md5: 310da63e9fb8f393f8c25d1fff73d6a4
      size: 64
  gromacs_Smiles2Gromacs:
    cmd: zntrack run ipsuite.configuration_generation.gmx.Smiles2Gromacs --name gromacs_Smiles2Gromacs
    deps:
    - path: config/gromacs/gmx_md.mdp
      hash: md5
      md5: 417a751a8437ce44e2a2373e12de3abe
      size: 1787
    params:
      params.yaml:
        gromacs_Smiles2Gromacs:
          cleanup: true
          count:
          - 16
          - 16
          density: 0.9
          fudgeLJ: 1.0
          fudgeQQ: 1.0
          labels:
          - Imx
          - BFx
          maxwarn: 0
          production_indices:
          - 1
          smiles:
          - CCCCN1C=C[N+](=C1)C
          - CC(=O)[O-]
          tolerance: 2.0
      config/gromacs/gmx_em.yaml:
        DispCorr: no
        coulombtype: PME
        cutoff-scheme: Verlet
        integrator: steep
        nsteps: 100
        nstlist: 20
        nstxout: 2
        pbc: xyz
        rcoulomb: 0.5
        rlist: 0.5
        rvdw: 0.5
        rvdw-switch: 0.4
        vdw-modifier: force-switch
        vdw-type: cutoff
    outs:
    - path: nodes/gromacs/Smiles2Gromacs/gromacs
      hash: md5
      md5: 915ed4325d252ce4b1443b2fd29e7898.dir
      size: 363
      nfiles: 1
    - path: nodes/gromacs/Smiles2Gromacs/node-meta.json
      hash: md5
      md5: 5a985b976b116e0dac62a64a106b49b5
      size: 64
    - path: nodes/gromacs/Smiles2Gromacs/structures.h5
      hash: md5
      md5: 4200906e060b8d102304f8c5114131ca
      size: 809281
  pack_Smiles2Conformers:
    cmd: zntrack run ipsuite.configuration_generation.smiles_to_atoms.Smiles2Conformers
      --name pack_Smiles2Conformers
    params:
      params.yaml:
        pack_Smiles2Conformers:
          cell: 100
          maxAttempts: 1000
          numConfs: 10
          seed: 42
          smiles: CCO
    outs:
    - path: nodes/pack/Smiles2Conformers/frames.h5
      hash: md5
      md5: e537791cf5cb5b014e44075e30f42d37
      size: 38716
    - path: nodes/pack/Smiles2Conformers/node-meta.json
      hash: md5
      md5: 4156424dbafdf4da8457aef81fe76986
      size: 64
  pack_MultiPackmol:
    cmd: zntrack run ipsuite.configuration_generation.packmol.MultiPackmol --name
      pack_MultiPackmol
    deps:
    - path: nodes/pack/Smiles2Conformers/frames.h5
      hash: md5
      md5: e537791cf5cb5b014e44075e30f42d37
      size: 38716
    params:
      params.yaml:
        pack_MultiPackmol:
          count:
          - 16
          data_ids:
          density: 800
          n_configurations: 10
          pbc: true
          seed: 42
          tolerance: 2.0
    outs:
    - path: nodes/pack/MultiPackmol/frames.h5
      hash: md5
      md5: efb4a11bf30114d519c84ebbd9e600ae
      size: 94152
    - path: nodes/pack/MultiPackmol/node-meta.json
      hash: md5
      md5: 7a8c5940eb4f76e326ba4bcc18763cac
      size: 64
  orca_Smiles2Conformers:
    cmd: zntrack run ipsuite.configuration_generation.smiles_to_atoms.Smiles2Conformers
      --name orca_Smiles2Conformers
    params:
      params.yaml:
        orca_Smiles2Conformers:
          cell: 100
          maxAttempts: 1000
          numConfs: 10
          seed: 42
          smiles: C1=CC2=C(C=C1O)C(=CN2)CCN
    outs:
    - path: nodes/orca/Smiles2Conformers/frames.h5
      hash: md5
      md5: 071f9afa33e16fb708e6215cae8b0ef8
      size: 42805
    - path: nodes/orca/Smiles2Conformers/node-meta.json
      hash: md5
      md5: 579a6e05ae3b2c027e28f83f08e8f734
      size: 64
  orca_OrcaSinglePoint:
    cmd: zntrack run ipsuite.calculators.orca.OrcaSinglePoint --name orca_OrcaSinglePoint
    deps:
    - path: nodes/orca/Smiles2Conformers/frames.h5
      hash: md5
      md5: 071f9afa33e16fb708e6215cae8b0ef8
      size: 42805
    params:
      params.yaml:
        orca_OrcaSinglePoint:
          orca_shell:
          orcablocks: '%pal nprocs 8 end'
          orcasimpleinput: PBE def2-TZVP TightSCF EnGrad
    outs:
    - path: nodes/orca/OrcaSinglePoint/node-meta.json
      hash: md5
      md5: 36579ec654a014fbc7af56f81acb73ed
      size: 64
    - path: nodes/orca/OrcaSinglePoint/orca
      hash: md5
      md5: 5933292e0d865619ad75b7feec2eede6.dir
      size: 7417245
      nfiles: 8
    - path: nodes/orca/OrcaSinglePoint/structures.h5
      hash: md5
      md5: 47df60ca34dc28de383fad04f3611610
      size: 107298