Metadata-Version: 2.1
Name: chemiscope
Version: 0.3.0
Summary: Helpers to generate JSON input files for the default chemiscope visualizer at https://chemiscope.org
Home-page: https://github.com/cosmo-epfl/chemiscope/
Author: Guillaume Fraux
Author-email: guillaume.fraux@epfl.ch
License: BSD-3-Clause
Description: # chemiscope Python package
        
        This package contains Python code to help generate input files for the
        [chemiscope](https://chemiscope.org) default visualizer.
        
        ## Installation
        
        You should use pip to install this package:
        
        ```bash
        pip install chemiscope
        ```
        
        This installs both a `chemiscope-input` command line tool, and the `chemiscope`
        package.
        
        ## Usage
        
        From your own code:
        
        ```python
        import chemiscope
        
        # read frames using ase
        frames = ...
        
        # add additional properties
        properties = {
            "<name>": {
                target: "atom",
                values: [3, 4, 2, 8, 9, 10],
            }
        }
        
        chemiscope.write_input("my-input.json.gz", frames, extra=properties)
        ```
        
        ## Contributing
        
        You can install this package locally after a git clone with
        
        ```bash
        python setup.py install
        ```
        
        If you make changes, please make sure to add tests in `tests`; and run existing
        tests with `tox`:
        
        ```bash
        pip install tox
        
        tox
        ```
        
Keywords: visualization materials science chemistry
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Visualization
Description-Content-Type: text/markdown
