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Issue with with project.group("dynamics", "400K") and zntrack list #845

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PythonFZ opened this issue Nov 14, 2024 · 0 comments
Open

Issue with with project.group("dynamics", "400K") and zntrack list #845

PythonFZ opened this issue Nov 14, 2024 · 0 comments

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@PythonFZ
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│ ❱ 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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