Python helpers for chemiscope
This package contains Python code to help generate input files for the chemiscope default visualizer, and integrate chemiscope as an interactive widget in notebook environments (Jupyter, JupyterLab, marimo, and Google Colab).
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
To create a new chemiscope input file:
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 notebook:
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)
Release files for chemiscope 1.1.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| chemiscope-1.1.0.tar.gz | 3.0 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| chemiscope-1.1.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 6.0 MB
Release files / chemiscope-1.1.0.tar.gz
| Download URL | chemiscope-1.1.0.tar.gz |
|---|---|
| Size | 3.0 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
87fae6fb05dc44c8cee3c778e40b4dd62ac5164df91cc3db46421d31ef3903be
|
|
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.12.3
|
Release files / chemiscope-1.1.0-py3-none-any.whl
| Download URL | chemiscope-1.1.0-py3-none-any.whl |
|---|---|
| Size | 3.0 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
47fcffa7b306deadeef853ed0bbda156fa09a22411bcb0ee01451bf09ed90c8a
|
|
BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.12.3
|
