chemiscope

v0.8.3

Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules For more information about how to use this package see README

Latest version published 10 days ago

License: BSD-3-Clause

PyPI

GitHub

Package Health Score

81 / 100

security
No known security issues
popularity
Small
maintenance
Healthy
community
Active

Popularity

Small

GitHub Stars: 134
Forks: 34
Contributors: 30

Direct Usage Popularity

Based on project statistics from the GitHub repository for the PyPI package chemiscope, we found that it has been starred 134 times.

Security

No known security issues

Security and license risk for latest version

Release Date: Nov 13, 2024
Direct Vulnerabilities: 0
C
0
H
0
M
0
L
Indirect Vulnerabilities: 0
C
0
H
0
M
0
L
License Risk: 0
H
0
M
0
L

All security vulnerabilities belong to production dependencies of direct and indirect packages.

License

BSD-3-Clause

Security Policy

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Maintenance

Healthy

Commit Frequency

Open Issues: 36
Open PR: 2
Last Release: 10 days ago
Last Commit: 9 days ago

Further analysis of the maintenance status of chemiscope based on released PyPI versions cadence, the repository activity, and other data points determined that its maintenance is Healthy.

We found that chemiscope demonstrates a positive version release cadence with at least one new version released in the past 3 months.

As a healthy sign for on-going project maintenance, we found that the GitHub repository had at least 1 pull request or issue interacted with by the community.

Community

Active

Readme: Yes
Contributing.md: Yes
Code of Conduct: No
Contributors: 30
Funding: No

With more than 10 contributors for the chemiscope repository, this is possibly a sign for a growing and inviting community.

We found a way for you to contribute to the project! Looks like chemiscope is missing a Code of Conduct.

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Package

Python Versions Compatibility: >=3.9

Age: 4 years
Latest Release: 10 days ago
Dependencies: 1 Direct
Versions: 23
Maintainers: 2
Wheels: OS Independent

Readme

Python helpers for chemiscope

This package contains Python code to help generate input files for the chemiscope default visualizer, and integrate chemiscope with jupyter notebooks.

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 frames using ase
# frames can also be stk objets, e.g.
# frames = [stk.BuildingBlock(smiles="NCCN")]
frames = ase.io.read("structures.xyz", ":")

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

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

To display a chemiscope widget inside a jupyter notebook:

import chemiscope
import ase.io

# read frames using ase
# frames can also be stk objets, e.g.
# frames = [stk.BuildingBlock(smiles="NCCN")]
frames = ase.io.read("structures.xyz", ":")

# add additional properties to display
properties = {
    "": [3, 4, 2, 8, 9, 10],
}

chemiscope.show(frames=frames, properties=properties)

chemiscope dependencies

numpy

FAQs

What is chemiscope?

Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules. Visit Snyk Advisor to see a full health score report for chemiscope, including popularity, security, maintenance & community analysis.

Is chemiscope popular?

The python package chemiscope receives a total of 1,187 weekly downloads. As such, chemiscope popularity was classified as small. Visit the popularity section on Snyk Advisor to see the full health analysis.

Is chemiscope well maintained?

We found that chemiscope demonstrated a healthy version release cadence and project activity. It has a community of 30 open source contributors collaborating on the project. See the full package health analysis to learn more about the package maintenance status.

Is chemiscope safe to use?

The python package chemiscope was scanned for known vulnerabilities and missing license, and no issues were found. Thus the package was deemed as safe to use. See the full health analysis review.

Last updated on 19 November-2024, at 22:40 (UTC).

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