oncvpsp-tools
Tools for handling input and output files of oncvpsp.x
Science Score: 44.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
-
○Academic publication links
-
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (14.9%) to scientific vocabulary
Repository
Tools for handling input and output files of oncvpsp.x
Basic Info
- Host: GitHub
- Owner: pseudopotential-tools
- License: mit
- Language: Python
- Default Branch: main
- Size: 155 KB
Statistics
- Stars: 1
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
oncvpsp-tools
Tools for handling input and output files of oncvpsp.x
💪 Getting Started
oncvpsp-tools allows you to inspect input files
python
from oncvpsp_tools import ONCVPSPInput
inp = ONCVPSPInput.from_file('/path/to/file')
print(inp.reference_configuration)
and output files
python
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
python
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
shell
oncvpsp-tools plot /path/to/file
Use the --help flag to explore all the possible options.
🚀 Installation
The most recent code and data can be installed directly from GitHub with:
shell
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: ```bash 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: ```shell tox ``` Additionally, these tests are automatically re-run with each commit in a [GitHub Action](https://github.com/pseudopotential-tools/oncvpsp-tools/actions?query=workflow%3ATests). ### 📖 Building the Documentation The documentation can be built locally using the following: ```shell 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`](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`](docs/source/conf.py). The documentation can be deployed to [ReadTheDocs](https://readthedocs.io) using [this guide](https://docs.readthedocs.io/en/stable/intro/import-guide.html). The [`.readthedocs.yml`](.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](https://docs.readthedocs.io/en/stable/pull-requests.html). ### 📦 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: ```shell tox -e finish ``` This script does the following: 1. Uses [Bump2Version](https://github.com/c4urself/bump2version) to switch the version number in the `setup.cfg`, `src/oncvpsp_tools/version.py`, and [`docs/source/conf.py`](docs/source/conf.py) to not have the `-dev` suffix 2. Packages the code in both a tar archive and a wheel using [`build`](https://github.com/pypa/build) 3. Uploads to PyPI using [`twine`](https://github.com/pypa/twine). Be sure to have a `.pypirc` file configured to avoid the need for manual input at this step 4. Push to GitHub. You'll need to make a release going with the commit where the version was bumped. 5. 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 -- minor` after.Citation (CITATION.cff)
cff-version: 1.0.2 message: "If you use this software, please cite it as below." title: "oncvpsp-tools" authors: - name: "Edward Linscott" version: 0.0.1-dev doi: url: "https://github.com/pseudopotential-tools/oncvpsp-tools"
GitHub Events
Total
- Pull request event: 1
- Fork event: 1
Last Year
- Pull request event: 1
- Fork event: 1
Issues and Pull Requests
Last synced: 10 months ago
All Time
- Total issues: 0
- Total pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Total issue authors: 0
- Total pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
Pull Request Authors
- azadoks (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
-
Total downloads:
- pypi 1,049 last-month
- Total dependent packages: 1
- Total dependent repositories: 0
- Total versions: 3
- Total maintainers: 1
pypi.org: oncvpsp-tools
Tools for handling input and output files of oncvpsp.x
- Homepage: https://github.com/pseudopotential-tools/oncvpsp-tools
- Documentation: https://oncvpsp_tools.readthedocs.io
- License: MIT
-
Latest release: 0.0.3
published over 2 years ago