zntrack.json

{
    "water": {
        "nwd": {
            "_type": "pathlib.Path",
            "value": "nodes/water"
        },
        "file": "data/water.h5"
    },
    "BMIM_BF4_363_15K": {
        "nwd": {
            "_type": "pathlib.Path",
            "value": "nodes/BMIM_BF4_363_15K"
        },
        "file": "data/BMIM_BF4_363_15K.extxyz"
    },
    "gromacs_Smiles2Gromacs": {
        "nwd": {
            "_type": "pathlib.Path",
            "value": "nodes/gromacs/Smiles2Gromacs"
        },
        "mdp_files": [
            {
                "_type": "pathlib.Path",
                "value": "config/gromacs/gmx_md.mdp"
            }
        ],
        "config_files": [
            {
                "_type": "pathlib.Path",
                "value": "config/gromacs/gmx_em.yaml"
            }
        ],
        "itp_files": [],
        "pdb_files": [],
        "traj_file": {
            "_type": "pathlib.Path",
            "value": "$nwd$/structures.h5"
        },
        "output_dir": {
            "_type": "pathlib.Path",
            "value": "$nwd$/gromacs"
        }
    },
    "pack_Smiles2Conformers": {
        "nwd": {
            "_type": "pathlib.Path",
            "value": "nodes/pack/Smiles2Conformers"
        }
    },
    "pack_MultiPackmol": {
        "nwd": {
            "_type": "pathlib.Path",
            "value": "nodes/pack/MultiPackmol"
        },
        "data": [
            {
                "_type": "znflow.Connection",
                "value": {
                    "instance": {
                        "_type": "zntrack.Node",
                        "value": {
                            "module": "ipsuite.configuration_generation.smiles_to_atoms",
                            "name": "pack_Smiles2Conformers",
                            "cls": "Smiles2Conformers",
                            "remote": null,
                            "rev": null
                        }
                    },
                    "attribute": "frames",
                    "item": null
                }
            }
        ]
    },
    "orca_Smiles2Conformers": {
        "nwd": {
            "_type": "pathlib.Path",
            "value": "nodes/orca/Smiles2Conformers"
        }
    },
    "orca_OrcaSinglePoint": {
        "nwd": {
            "_type": "pathlib.Path",
            "value": "nodes/orca/OrcaSinglePoint"
        },
        "data": {
            "_type": "znflow.Connection",
            "value": {
                "instance": {
                    "_type": "zntrack.Node",
                    "value": {
                        "module": "ipsuite.configuration_generation.smiles_to_atoms",
                        "name": "orca_Smiles2Conformers",
                        "cls": "Smiles2Conformers",
                        "remote": null,
                        "rev": null
                    }
                },
                "attribute": "frames",
                "item": null
            }
        },
        "orca_directory": {
            "_type": "pathlib.Path",
            "value": "$nwd$/orca"
        },
        "output_file": {
            "_type": "pathlib.Path",
            "value": "$nwd$/structures.h5"
        }
    }
}