{"id":23443,"library":"colabfit-kit","title":"colabfit-kit","description":"A Python library for loading, transforming, and managing training datasets for interatomic potentials (e.g., materials science, DFT data). Current version 0.0.10, requires Python >=3.10. Early-stage development, breaking changes are likely.","status":"active","version":"0.0.10","language":"python","source_language":"en","source_url":"https://github.com/ColabFit/colabfit-kit","tags":["interatomic-potentials","materials-science","dataset-management","machine-learning","ase"],"install":[{"cmd":"pip install colabfit-kit","lang":"bash","label":"latest PyPI"}],"dependencies":[{"reason":"Used for atomic structure manipulation","package":"ase","optional":false},{"reason":"Optional database support for dataset storage","package":"pymongo","optional":true}],"imports":[{"note":"Top-level module is 'colabfit.kit', not 'colabfit'.","wrong":"from colabfit import Dataset","symbol":"Dataset","correct":"from colabfit.kit import Dataset"},{"symbol":"ConfigurationSet","correct":"from colabfit.kit import ConfigurationSet"}],"quickstart":{"code":"from colabfit.kit import Dataset\n# Load an example dataset (replace with your file path)\nds = Dataset.from_file('path/to/extxyz', format='extxyz')\nprint(ds)\n# Filter by property\nds_filtered = ds.filter({'energy': {'$exists': True}})\nprint(len(ds_filtered))","lang":"python","description":"Loads an extended XYZ file into a Dataset and filters entries that have an 'energy' property."},"warnings":[{"fix":"Pin to exact version and test after upgrades. Monitor GitHub releases.","message":"Alpha version – API is unstable. Expect breaking changes without deprecation warnings between minor versions.","severity":"breaking","affected_versions":"<=0.0.10"},{"fix":"Always use `from colabfit.kit import ...`.","message":"The correct import path is `colabfit.kit`, not `colabfit`. Using `import colabfit` will import a different namespace (usually empty or a different package).","severity":"gotcha","affected_versions":"all"},{"fix":"Check documentation for supported formats or convert files to extxyz.","message":"File format support is limited. The `from_file` method may raise `ValueError` for unsupported formats. Known supported formats: extxyz, POSCAR, .xyz (with restrictions).","severity":"gotcha","affected_versions":"all"}],"env_vars":null,"last_verified":"2026-05-01T00:00:00.000Z","next_check":"2026-07-30T00:00:00.000Z","problems":[{"fix":"Use `from colabfit.kit import Dataset` instead of `import colabfit`.","cause":"Trying to import the top-level package (colabfit) instead of the submodule (colabfit.kit).","error":"ModuleNotFoundError: No module named 'colabfit'"},{"fix":"Upgrade to latest version: `pip install --upgrade colabfit-kit`. If already latest, check for multiple installed packages with `pip list | grep colabfit`.","cause":"Outdated version of colabfit-kit that doesn't have the Dataset class yet, or a conflicting installation.","error":"ImportError: cannot import name 'Dataset' from 'colabfit.kit'"},{"fix":"Convert your dataset to extxyz format (e.g., using ASE: `from ase.io import write; write('data.extxyz', atoms_list)`) and then use `Dataset.from_file('data.extxyz', format='extxyz')`.","cause":"Attempting to load a file format that is not implemented (e.g., .pwmat, .vasp).","error":"ValueError: Unsupported file format"}],"ecosystem":"pypi","meta_description":null,"install_score":null,"install_tag":null,"quickstart_score":null,"quickstart_tag":null}