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aiida-dataframe

AiiDA data plugin for pandas DataFrame objects

Features

  • Store pandas.DataFrame objects in the Database:

    import pandas as pd
    PandasFrameData = DataFactory('dataframe.frame')
    df = pd.DataFrame(
         {
             "A": 1.0,
             "B": pd.Timestamp("20130102"),
             "C": pd.Series(1, index=list(range(4)), dtype="float32"),
             "D": np.array([3] * 4, dtype="int32"),
             "E": pd.Categorical(["test", "train", "test", "train"]),
             "F": "foo",
         }
     )
    df_node = PandasFrameData(df)
    df_node.store()
  • Retrieving the pandas.DataFrame from the Database :

    from aiida.orm import QueryBuilder
    df_node = QueryBuilder().append(PandasFrameData).first()[0]
    df = df_node.df #The df property reconstructs the pandas DataFrame
    print(df.head())

Installation

pip install aiida-dataframe
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.data  # should now show your data plugins

Usage

The plugin also includes verdi commands to inspect its data types:

verdi data dataframe list
verdi data dataframe export <PK>
verdi data dataframe show <PK>

Development

git clone https://github.com/janssenhenning/aiida-dataframe .
cd aiida-dataframe
pip install --upgrade pip
pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

See the developer guide for more information.

License

MIT

Contact

henning.janssen@gmx.net