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with project.group("dynamics", "400K")
zntrack list
│ ❱ 44 │ │ │ add_to_group(groups[grp_names[0]][0], grp_names[1:], node_name) │ │ 45 │ │ │ 46 │ for node_name, node_config in config.items(): │ │ 47 │ │ nwd = pathlib.Path(node_config["nwd"]["value"]) │ │ │ │ ╭─────────────────────────────────────── locals ───────────────────────────────────────╮ │ │ │ add_to_group = <function get_groups.<locals>.add_to_group at 0x5980befbd90> │ │ │ │ groups = { │ │ │ │ │ 'init': [ │ │ │ │ │ │ 'Smiles2Conformers -> init_Smiles2Conformers', │ │ │ │ │ │ 'Smiles2Conformers_1 -> init_Smiles2Conformers_1', │ │ │ │ │ │ 'PackBox -> init_PackBox', │ │ │ │ │ │ 'PackBox_1 -> init_PackBox_1' │ │ │ │ │ ], │ │ │ │ │ 'optimization': [ │ │ │ │ │ │ 'StructureOptimization -> optimization_StructureOptimization' │ │ │ │ │ ], │ │ │ │ │ 'dynamics': ['MolecularDynamics -> dynamics_MolecularDynamics'] │ │ │ │ } │ │ │ │ grp_names = ['dynamics', '400K'] │ │ │ │ node_name = 'MolecularDynamics -> dynamics_400K_MolecularDynamics' │ │ │ ╰──────────────────────────────────────────────────────────────────────────────────────╯ │ │ │ │ /data/fzills/miniconda3/envs/ips-mace/lib/python3.10/site-packages/zntrack/utils/cli.py:39 in │ │ add_to_group │ │ │ │ 36 │ def add_to_group(groups, grp_names, node_name): │ │ 37 │ │ if len(grp_names) == 1: │ │ 38 │ │ │ if grp_names[0] not in groups: │ │ ❱ 39 │ │ │ │ groups[grp_names[0]] = [] │ │ 40 │ │ │ groups[grp_names[0]].append(node_name) │ │ 41 │ │ else: │ │ 42 │ │ │ if grp_names[0] not in groups: │ │ │ │ ╭────────────────────────────────── locals ───────────────────────────────────╮ │ │ │ add_to_group = <function get_groups.<locals>.add_to_group at 0x5980befbd90> │ │ │ │ groups = 'MolecularDynamics -> dynamics_MolecularDynamics' │ │ │ │ grp_names = ['400K'] │ │ │ │ node_name = 'MolecularDynamics -> dynamics_400K_MolecularDynamics' │ │ │ ╰─────────────────────────────────────────────────────────────────────────────╯ │ ╰──────────────────────────────────────────────────────────────────────────────────────────────────╯ TypeError: 'str' object does not support item assignment
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