https://github.com/seatonullberg/atompack
A flexible Python library for atomic structure generation.
https://github.com/seatonullberg/atompack
computational-chemistry crystallography materials-science simulation
Last synced: 6 months ago
JSON representation
A flexible Python library for atomic structure generation.
- Host: GitHub
- URL: https://github.com/seatonullberg/atompack
- Owner: seatonullberg
- License: mit
- Created: 2020-05-19T17:53:44.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2023-07-06T22:30:28.000Z (almost 3 years ago)
- Last Synced: 2025-03-08T00:36:02.120Z (over 1 year ago)
- Topics: computational-chemistry, crystallography, materials-science, simulation
- Language: Python
- Homepage: https://seatonullberg.github.io/atompack/atompack
- Size: 419 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- License: LICENSE
Awesome Lists containing this project
README
# atompack
A flexible Python library for atomic structure generation.
## Installation
### Download from [PyPI](https://pypi.org/project/atompack/)
This is the best method for end users.
```bash
$ pip install atompack
```
### Build from source
This is the best method for contributors or anyone who is interested in modifying the code.
#### 1. Clone the source code with `git`:
```bash
$ git clone https://github.com/seatonullberg/atompack.git
$ cd atompack
```
#### 2. Download the dependencies and install as editable:
This step can be done with either `pipenv` or `pip`. I recommend using `pipenv`. If you're not familiar with the benefits of using `pipenv`, find out more about it here: https://pipenv-fork.readthedocs.io/en/latest/.
For `pipenv` users:
```bash
$ pipenv install
$ pipenv install --dev
```
For `pip` users:
```bash
$ pip install -r requirements.txt
$ pip install -e . [dev]
```
## Development
The project's [Makefile](Makefile) adds a few targets to help out with common development tasks.
* `make bench` - Run the benchmark suite.
* `make build` - Generate distribution files in `./dist`.
* `make clean` - Remove auto-generated files.
* `make document` - Build the documentation in `./docs`.
* `make format` - Enforce preferred code style.
* `make lint` - Run static analysis checks.
* `make publish` - Upload distribution files to PyPI.
* `make test` - Run the unit test suite.