upf-tools
Tools for handling .upf (Unified Pseudopotential Format) files
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 (16.3%) to scientific vocabulary
Repository
Tools for handling .upf (Unified Pseudopotential Format) files
Basic Info
Statistics
- Stars: 5
- Watchers: 2
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
upf-tools
Tools for handling .upf (Unified Pseudopotential Format) files
💪 Getting Started
python
from upf_tools import UPFDict
psp = UPFDict.from_upf('/path/to/file.upf')
UPFDict is a lightweight class that behaves like a dictionary with a few added functionalities.
Command Line Interface
The upf-tools command line tool is automatically installed. It can
be used from the shell with the --help flag to show all subcommands:
shell
$ upf-tools --help
For example, you can extract the input file that was used to generate a .upf file via
shell
$ upf-tools to-input /path/to/pseudo.upf > pseudo.in
🚀 Installation
The most recent release can be installed from PyPI with:
shell
$ pip install upf_tools
The most recent code and data can be installed directly from GitHub with:
bash
$ pip install git+https://github.com/pseudopotential-tools/upf_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/upf_tools.git $ cd upf_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/upf_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/upf_tools.git $ cd upf_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). ### 📦 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/upf_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.Owner
- Name: pseudopotential-tools
- Login: pseudopotential-tools
- Kind: organization
- Repositories: 1
- Profile: https://github.com/pseudopotential-tools
Citation (CITATION.cff)
cff-version: 1.0.2 message: "If you use this software, please cite it as below." title: "upf-tools" authors: - name: "Edward Linscott" version: 0.0.1-dev doi: url: "https://github.com/pseudopotential-tools/upf-tools"
GitHub Events
Total
- Issues event: 2
- Watch event: 3
- Delete event: 3
- Issue comment event: 3
- Push event: 17
- Pull request event: 4
- Create event: 10
Last Year
- Issues event: 2
- Watch event: 3
- Delete event: 3
- Issue comment event: 3
- Push event: 17
- Pull request event: 4
- Create event: 10
Packages
- Total packages: 1
-
Total downloads:
- pypi 1,185 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 11
- Total maintainers: 1
pypi.org: upf-tools
Tools for handling .upf (Unified Pseudopotential Format) files
- Homepage: https://github.com/pseudopotential-tools/upf-tools
- Documentation: https://upf-tools.readthedocs.io/
- License: MIT
-
Latest release: 0.1.9
published about 1 year ago
Rankings
Maintainers (1)
Dependencies
- actions/checkout v3 composite
- actions/setup-python v4 composite
- codecov/codecov-action v1 composite