Helpers to generate JSON input files for the default chemiscope visualizer at https://chemiscope.org
Project description
chemiscope Python package
This package contains Python code to help generate input files for the chemiscope default visualizer.
Installation
You should use pip to install this package:
pip install chemiscope
This installs both a chemiscope-input command line tool, and the chemiscope
package.
Usage
From your own code:
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
python setup.py install
If you make changes, please make sure to add tests in tests; and run existing
tests with tox:
pip install tox
tox
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