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0.2.0

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aiida-dataframe

AiiDA data plugin for pandas DataFrame objects

aiidaplugin
Published17 Jul 2025
Direct dependencies18
Transitive dependenciesNot calculated

README

Version 0.2.0 documentation

Build Status Coverage Status Docs status PyPI version

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

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Declared dependencies 18

Native requirements
18 direct targetsNot calculated transitive count
Package / targetRequirementRelationship
aiida-core
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
aiida-core<3,>=1.0runtime
pandas
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
pandasruntime
tables
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
tablesruntime
tabulate
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
tabulateruntime
sphinx
Environment
{
  "extras": "",
  "marker": "extra == \"docs\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
sphinx; extra == "docs"runtime
sphinxcontrib-contentui
Environment
{
  "extras": "",
  "marker": "extra == \"docs\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
sphinxcontrib-contentui; extra == "docs"runtime
sphinxcontrib-details-directive
Environment
{
  "extras": "",
  "marker": "extra == \"docs\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
sphinxcontrib-details-directive; extra == "docs"runtime
sphinx-autodoc-typehints
Environment
{
  "extras": "",
  "marker": "extra == \"docs\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
sphinx-autodoc-typehints; extra == "docs"runtime
furo
Environment
{
  "extras": "",
  "marker": "extra == \"docs\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
furo; extra == "docs"runtime
markupsafe
Environment
{
  "extras": "",
  "marker": "extra == \"docs\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
markupsafe<2.1; extra == "docs"runtime
pre-commit
Environment
{
  "extras": "",
  "marker": "extra == \"pre-commit\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
pre-commit>=2.2; extra == "pre-commit"runtime
pylint
Environment
{
  "extras": "",
  "marker": "extra == \"pre-commit\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
pylint>=2.5.0; extra == "pre-commit"runtime
pgtest
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
pgtest~=1.3.1; extra == "testing"runtime
wheel
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
wheel~=0.31; extra == "testing"runtime
coverage
Environment
{
  "extras": "toml",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
coverage[toml]; extra == "testing"runtime
pytest
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
pytest~=6.0; extra == "testing"runtime
pytest-cov
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
pytest-cov; extra == "testing"runtime
pytest-regressions
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.7",
  "evaluation": "NOT_EVALUATED"
}
pytest-regressions; extra == "testing"runtime

Distribution files

2 collected
aiida_dataframe-0.2.0-py3-none-any.whl

bdist_wheel · 7.6 KB · Python py3

Source file
aiida_dataframe-0.2.0.tar.gz

sdist · 91.48 KB · Python source

Source file

Repository

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janssenhenning/aiida-dataframe

Shared repository data · GitHub

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Observed since 21 Oct, 10:57 UTC

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package_version:8a381bb111bd9dad44976c56c0da1bbcd62343dbd351f474ede3f697a661fa28

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