semvec/pypi-packages huggingface dataset:
chemiscope 1.0.0
Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules
License: BSD-3-Clause
Requires Python: >=3.10
Keywords: visualization, materials science, chemistry, molecules

# Python helpers for chemiscope

This package contains Python code to help generate input files for the
[chemiscope](https://chemiscope.org) default visualizer, and integrate
chemiscope with jupyter notebooks.

## 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

To create a new chemiscope input file:

```python
import chemiscope
import ase.io

# read structures using ase. You can also use other structure providers such as
# stk, MDAnalysis, …
structures = ase.io.read("structures.xyz", ":")

# add additional properties to display
properties = {
    "<property name>": {
        target: "atom",
        values: [3, 4, 2, 8, 9, 10],
    }
}

chemiscope.write_input(
    "my-input.json.gz", structures=structures, properties=properties
)
```

To display a chemiscope widget inside a jupyter notebook:

```python
import chemiscope
import ase.io

structures = ase.io.read("structures.xyz", ":")

properties = {
    "<property name>": [3, 4, 2, 8, 9, 10],
}

chemiscope.show(structures=structures, properties=properties)
```