upf-tools
Tools for handling .upf (Unified Pseudopotential Format) files
💪 Getting Started
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:
$ upf-tools --help
For example, you can extract the input file that was used to generate a .upf file via
$ upf-tools to-input /path/to/pseudo.upf > pseudo.in
🚀 Installation
The most recent release can be installed from PyPI with:
$ pip install upf_tools
The most recent code and data can be installed directly from GitHub with:
$ 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:
$ 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:
$ 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/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. sphinx plugins
like texext can be added there. Additionally, they need to be added to the
extensions list in 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:
$ tox -e finish
This script does the following:
- Uses Bump2Version to switch the version number in the
setup.cfg,src/upf_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 upf-tools 0.2.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| upf_tools-0.2.0.tar.gz | 1.7 MB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| upf_tools-0.2.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 3.8 MB
Release files / upf_tools-0.2.0.tar.gz
| Download URL | upf_tools-0.2.0.tar.gz |
|---|---|
| Size | 1.7 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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|
BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.9
|
Release files / upf_tools-0.2.0-py3-none-any.whl
| Download URL | upf_tools-0.2.0-py3-none-any.whl |
|---|---|
| Size | 2.2 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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|
BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.9
|
Security for upf-tools 0.2.0
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No provenance found
None of the files in this release were uploaded with provenance metadata.
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