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