Quick way to generate a conformer on the command line
Project description
givemeconformer
Does only one thing. Only one command. That's it. Only helps me to have dkoes script as command.
💪 Getting Started
TODO show in a very small amount of space the MOST useful thing your package can do. Make it as short as possible! You have an entire set of docs for later.
Command Line Interface
The givemeconformer command line tool is automatically installed. It can
be used from the shell with the --help flag to show all subcommands:
$ givemeconformer --help
🚀 Installation
The most recent code and data can be installed directly from GitHub with:
$ pip install git+https://github.com/kjappelbaum/givemeconformer.git
To install in development mode, use the following:
$ git clone git+https://github.com/kjappelbaum/givemeconformer.git
$ cd givemeconformer
$ pip install -e .
👐 Contributing
Contributions, whether filing an issue, making a pull request, or forking, are appreciated. See CONTRIBUTING.rst for more information on getting involved.
👋 Attribution
This tool is based on dkoes script.
⚖️ 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 instrutions
The final section of the README is for if you want to get involved by making a code contribution.
❓ 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.
📦 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 BumpVersion to switch the version number in the
setup.cfgandsrc/givemeconformer/version.pyto not have the-devsuffix - Packages the code in both a tar archive and a wheel
- 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.
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