oncvpsp-tools
Tools for handling input and output files of oncvpsp.x
💪 Getting Started
oncvpsp-tools allows you to inspect input files
from oncvpsp_tools import ONCVPSPInput
inp = ONCVPSPInput.from_file("/path/to/file")
print(inp.reference_configuration)
and output files
import matplotlib.pyplot as plt
from oncvpsp_tools import ONCVPSPOutput
out = ONCVPSPOutput.from_file("/path/to/file")
out.arctan_log_derivatives.plot()
plt.show()
and even run oncvpsp.x from within a Python shell
inp = ONCVPSPInput.from_file("/path/to/file")
out = inp.run("/path/to/oncvpsp.x")
Command Line Interface
The oncvpsp-tools command line interface is automatically installed, and allows the
user to quickly plot the contents of oncvpsp.x output files. For example
oncvpsp-tools plot /path/to/file
Use the --help flag to explore all the possible options.
🚀 Installation
The most recent release can be installed from PyPI with:
pip install oncvpsp_tools
The most recent code and data can be installed directly from GitHub with:
pip install git+https://github.com/pseudopotential-tools/oncvpsp-tools.git
👐 Contributing
Contributions, whether filing an issue, making a pull request, or forking, are appreciated. See CONTRIBUTING.md for more information on getting involved.
👋 Attribution
⚖️ License
The code in this package is licensed under the MIT License.
🍪 Cookiecutter
This package was created with @audreyfeldroy's cookiecutter package using @cthoyt's cookiecutter-snekpack template.
🛠️ For Developers
See developer instructions
The final section of the README is for if you want to get involved by making a code contribution.
Development Installation
To install in development mode, use the following:
git clone git+https://github.com/pseudopotential-tools/oncvpsp-tools.git
cd oncvpsp-tools
pip install -e .
🥼 Testing
After cloning the repository and installing tox with pip install tox, the unit tests in the tests/ folder can be
run reproducibly with:
tox
Additionally, these tests are automatically re-run with each commit in a GitHub Action.
📖 Building the Documentation
The documentation can be built locally using the following:
git clone git+https://github.com/pseudopotential-tools/oncvpsp-tools.git
cd oncvpsp-tools
tox -e docs
open docs/build/html/index.html
The documentation automatically installs the package as well as the docs
extra specified in the setup.cfg. sphinx plugins
like texext can be added there. Additionally, they need to be added to the
extensions list in docs/source/conf.py.
The documentation can be deployed to ReadTheDocs using
this guide.
The .readthedocs.yml YAML file contains all the configuration you'll need.
You can also set up continuous integration on GitHub to check not only that
Sphinx can build the documentation in an isolated environment (i.e., with tox -e docs-test)
but also that ReadTheDocs can build it too.
📦 Making a Release
After installing the package in development mode and installing
tox with pip install tox, the commands for making a new release are contained within the finish environment
in tox.ini. Run the following from the shell:
tox -e finish
This script does the following:
- Uses Bump2Version to switch the version number in the
setup.cfg,src/oncvpsp_tools/version.py, anddocs/source/conf.pyto not have the-devsuffix - Packages the code in both a tar archive and a wheel using
build - Uploads to PyPI using
twine. Be sure to have a.pypircfile configured to avoid the need for manual input at this step - Push to GitHub. You'll need to make a release going with the commit where the version was bumped.
- Bump the version to the next patch. If you made big changes and want to bump the version by minor, you can
use
tox -e bumpversion -- minorafter.
1 maintainer
Metadata
1 maintainer
Release files for oncvpsp-tools 0.0.4
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| File | Size | Uploaded | Provenance | |
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| oncvpsp_tools-0.0.4.tar.gz | 1.5 MB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| oncvpsp_tools-0.0.4-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 3.6 MB
Release files / oncvpsp_tools-0.0.4.tar.gz
| Download URL | oncvpsp_tools-0.0.4.tar.gz |
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| Size | 1.5 MB |
| Tags | Source |
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| Tags | Python 3 |
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