semvec/pypi-packages huggingface dataset:
spglib 2.7.0
This is the spglib module.
Requires Python: >=3.9

spglib
======

Python bindings for C library for finding and handling crystal
symmetries

Installation
------------

The package is developed on GitHub. You can get the source for the
released versions from the
`repository <https://github.com/spglib/spglib/releases>`__.

Note that the Python bindings will link to the system/environment
installed Spglib (loaded from :code:`LD_LIBRARY_PATH` or :code:`DYLD_LIBRARY_PATH`),
and it will default to a bundled version otherwise. To always use the
system version of Spglib (e.g. in a lua-module environment) delete the
bundled libraries :code:`libsymspg.so*` in the python Spglib installation
directory.

Using package distribution service
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The easiest way to install python-spglib is to use the pypi package, for
which numpy is required to be installed before the installation. A
command to install spglib is:

.. code-block:: console

    $ pip install spglib

Conda is another choice:

.. code-block:: console

    $ conda install -c conda-forge spglib

These packages are made by Pawel T. Jochym.

Building from source
~~~~~~~~~~~~~~~~~~~~

To build from source, make sure you have installed the build requirements
in :code:`pyproject.toml`. Then simply run the following in the root directory.

.. code-block:: console

    $ python -m build
    $ pip install .

To include testing or documentation environments, simply include the relevant extras

.. code-block:: console

    $ pip install .[test]

Running tests
~~~~~~~~~~~~~

After installing the project with appropriate extras (:code:`testing`), either from
package manager or from source, simply run :code:`pytest` in the current directory
to test the python bindings

.. code-block:: console

    $ pytest
ukrdc-sqla 3.0.3
SQLAlchemy models for the UKRDC
Requires Python: <4.0,>=3.8.0

# UKRDC-SQLA

SQLAlchemy models for the UKRDC and related databases.

## Installation

`pip install ukrdc-sqla`

## Example Usage

```python
from datetime import datetime

from ukrdc_sqla.ukrdc import LabOrder, PatientNumber, PatientRecord, ResultItem

def commit_extra_resultitem(session):
    patient_record = PatientRecord(
        pid="PYTEST01:LABORDERS:00000000L",
        sendingfacility="PATIENT_RECORD_SENDING_FACILITY_1",
        sendingextract="PV",
        localpatientid="00000000L",
        ukrdcid="000000001",
        repository_update_date=datetime(2020, 3, 16),
        repository_creation_date=datetime(2020, 3, 16),
    )
    patient_number = PatientNumber(
        id=2,
        pid="PYTEST01:LABORDERS:00000000L",
        patientid="111111111",
        organization="NHS",
        numbertype="NI",
    )
    laborder = LabOrder(
        id="LABORDER_TEST2_1",
        pid="PYTEST01:LABORDERS:00000000L",
        external_id="EXTERNAL_ID_TEST2_1",
        order_category="ORDER_CATEGORY_TEST2_1",
        specimen_collected_time=datetime(2020, 3, 16),
    )
    resultitem = ResultItem(
        id="RESULTITEM_TEST2_1",
        order_id="LABORDER_TEST2_1",
        service_id_std="SERVICE_ID_STD_TEST2_1",
        service_id="SERVICE_ID_TEST2_1",
        service_id_description="SERVICE_ID_DESCRIPTION_TEST2_1",
        value="VALUE_TEST2_1",
        value_units="VALUE_UNITS_TEST2_1",
        observation_time=datetime(2020, 3, 16),
    )

    session.add(patient_record)
    session.add(patient_number)
    session.add(laborder)
    session.add(resultitem)

    session.commit()
```

## Developer notes

### Publish updates

- Iterate the version number (`poetry version major/minor/patch`)
- Push to GitHub repo
- Create a GitHub release
  - GitHub Actions will automatically publish the release to PyPI