https://github.com/janssenhenning/aiida-dataframe
AiiDA data plugin for pandas DataFrame objects
https://github.com/janssenhenning/aiida-dataframe
aiida aiida-framework aiida-plugin dataframe ias judft pandas pgi python
Last synced: 6 months ago
JSON representation
AiiDA data plugin for pandas DataFrame objects
- Host: GitHub
- URL: https://github.com/janssenhenning/aiida-dataframe
- Owner: janssenhenning
- License: mit
- Created: 2022-07-28T12:24:52.000Z (about 3 years ago)
- Default Branch: main
- Last Pushed: 2025-03-03T19:24:08.000Z (7 months ago)
- Last Synced: 2025-04-07T02:08:58.297Z (6 months ago)
- Topics: aiida, aiida-framework, aiida-plugin, dataframe, ias, judft, pandas, pgi, python
- Language: Python
- Homepage: https://aiida-dataframe.readthedocs.io/
- Size: 142 KB
- Stars: 5
- Watchers: 1
- Forks: 1
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
[![Build Status][ci-badge]][ci-link]
[![Coverage Status][cov-badge]][cov-link]
[![Docs status][docs-badge]][docs-link]
[![PyPI version][pypi-badge]][pypi-link]
# aiida-dataframe
AiiDA data plugin for pandas DataFrame objects
## Features
* Store `pandas.DataFrame` objects in the Database:
```python
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 :
```python
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
```shell
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:
```shell
verdi data dataframe list
verdi data dataframe export
verdi data dataframe show
```
## Development
```shell
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](http://aiida-dataframe.readthedocs.io/en/latest/developer_guide/index.html) for more information.
## License
MIT
## Contact
henning.janssen@gmx.net
[ci-badge]: https://github.com/janssenhenning/aiida-dataframe/workflows/ci/badge.svg?branch=main
[ci-link]: https://github.com/janssenhenning/aiida-dataframe/actions
[cov-badge]: https://codecov.io/gh/janssenhenning/aiida-dataframe/branch/main/graph/badge.svg
[cov-link]: https://codecov.io/gh/janssenhenning/aiida-dataframe
[docs-badge]: https://readthedocs.org/projects/aiida-dataframe/badge
[docs-link]: http://aiida-dataframe.readthedocs.io/
[pypi-badge]: https://badge.fury.io/py/aiida-dataframe.svg
[pypi-link]: https://badge.fury.io/py/aiida-dataframe