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nano-cat

A collection of tools for the analysis of nanocrystals.

https://github.com/nlesc-nano/nano-cat

Science Score: 54.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 4 committers (25.0%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (9.0%) to scientific vocabulary

Keywords

automation chemistry python-3-6 python-3-7 science scientific-workflow workflow

Keywords from Contributors

mesh

Scientific Fields

Mathematics Computer Science - 84% confidence
Last synced: 4 months ago · JSON representation ·

Repository

A collection of tools for the analysis of nanocrystals.

Basic Info
  • Host: GitHub
  • Owner: nlesc-nano
  • License: other
  • Language: Python
  • Default Branch: master
  • Size: 1.16 MB
Statistics
  • Stars: 5
  • Watchers: 1
  • Forks: 2
  • Open Issues: 7
  • Releases: 3
Topics
automation chemistry python-3-6 python-3-7 science scientific-workflow workflow
Created over 6 years ago · Last pushed almost 2 years ago
Metadata Files
Readme Changelog Contributing License Code of conduct Citation

README.rst 

.. image:: https://github.com/nlesc-nano/nano-CAT/workflows/Build%20with%20Conda/badge.svg
   :target: https://github.com/nlesc-nano/nano-CAT/actions?query=workflow%3A%22Build+with+Conda%22
.. image:: https://readthedocs.org/projects/cat/badge/?version=latest
   :target: https://cat.readthedocs.io/en/latest/
.. image:: https://badge.fury.io/py/nano-CAT.svg
   :target: https://badge.fury.io/py/nano-CAT

|

.. image:: https://img.shields.io/badge/python-3.7-blue.svg
   :target: https://docs.python.org/3.7/
.. image:: https://img.shields.io/badge/python-3.8-blue.svg
   :target: https://docs.python.org/3.8/
.. image:: https://img.shields.io/badge/python-3.9-blue.svg
   :target: https://docs.python.org/3.9/
.. image:: https://img.shields.io/badge/python-3.10-blue.svg
   :target: https://docs.python.org/3.10/
.. image:: https://img.shields.io/badge/python-3.10-blue.svg
   :target: https://docs.python.org/3.11/

########
Nano-CAT
########

**Nano-CAT** is a collection of tools for the analysis of nanocrystals,
building on the framework of the Compound Attachment Tools package (CAT_).


Installation
============

- Download miniconda for python3: miniconda_ (also you can install the complete anaconda_ version).

- Install according to: installConda_.

- Create a new virtual environment, for python 3.7, using the following commands:

  - ``conda create --name CAT python``

- The virtual environment can be enabled and disabled by, respectively, typing:

  - Enable: ``conda activate CAT``

  - Disable: ``conda deactivate``


Dependencies installation
-------------------------

Using the conda environment the following packages should be installed:

- rdkit_: ``conda install -y --name CAT --channel conda-forge rdkit``


Package installation
--------------------
Finally, install **Nano-CAT** using pip:

- **Nano-CAT**: ``pip install nano-CAT --upgrade``

Now you are ready to use **Nano-CAT**.


.. _miniconda: http://conda.pydata.org/miniconda.html
.. _anaconda: https://www.continuum.io/downloads
.. _installConda: https://docs.anaconda.com/anaconda/install/
.. _CAT: https://github.com/nlesc-nano/CAT
.. _rdkit: http://www.rdkit.org

Owner

  • Name: Nanomaterial simulation packages
  • Login: nlesc-nano
  • Kind: organization

Citation (CITATION.cff) 

# YAML 1.2
# Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/)
cff-version: 1.0.3
message: If you use this software, please cite it as below.
title: Nano-CAT
authors:
- given-names: Bas
  family-names: van Beek
  orcid: "https://orcid.org/0000-0003-2463-6559"

keywords:
 - computational-chemistry
 - materials-science
 - python
 - Workflows
version: '0.1.0'
date-released: 2019-02-08
repository-code: https://github.com/nlesc-nano/nano-CAT
license: "LGPL-3.0"

GitHub Events

Total
  • Watch event: 1
Last Year
  • Watch event: 1

Committers

Last synced: 11 months ago

All Time
  • Total Commits: 457
  • Total Committers: 4
  • Avg Commits per committer: 114.25
  • Development Distribution Score (DDS): 0.241
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Bas van Beek b****k@v****l 347
Bas van Beek 4****3 93
juliette1996 4****6 16
dependabot[bot] 4****] 1
Committer Domains (Top 20 + Academic)
vu.nl: 1

Issues and Pull Requests

Last synced: 4 months ago

All Time
  • Total issues: 13
  • Total pull requests: 92
  • Average time to close issues: about 2 months
  • Average time to close pull requests: about 9 hours
  • Total issue authors: 3
  • Total pull request authors: 2
  • Average comments per issue: 0.92
  • Average comments per pull request: 0.67
  • Merged pull requests: 87
  • Bot issues: 0
  • Bot pull requests: 4
Past Year
  • Issues: 0
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • BvB93 (11)
  • felipeZ (1)
  • juliette1996 (1)
Pull Request Authors
  • BvB93 (88)
  • dependabot[bot] (5)
Top Labels
Issue Labels
enhancement (10) bug (1) Tests (1)
Pull Request Labels
enhancement (48) bug (16) Tests (6) dependencies (5) Maintenance (3) release (1) documentation (1)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 31 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 3
  • Total maintainers: 2
pypi.org: nano-cat

A collection of tools for the analysis of nanocrystals.

  • Versions: 3
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 31 Last month
Rankings
Dependent packages count: 7.3%
Downloads: 17.4%
Average: 18.2%
Forks count: 19.2%
Dependent repos count: 22.1%
Stargazers count: 25.1%
Maintainers (2)
BvB93 nlesc
Last synced: 4 months ago

Dependencies

setup.py pypi
  • AssertionLib >=2.3
  • Auto-FOX >=0.10.0
  • Nano-Utils >=2.3.1
  • more-itertools >=1.0
  • nlesc-CAT >=0.11.1
  • noodles >=0.3.3
  • numpy >=1.15.0
  • pandas >=0.24.0
  • plams >=1.5.1
  • qmflows >=0.12.0
  • rdkit-pypi >=2018.03.1
  • scipy >=0.19.1
.github/workflows/pypi.yaml actions
  • AButler/upload-release-assets v2.0.2 composite
  • actions/checkout v4 composite
  • actions/setup-python v4 composite
  • actions/upload-artifact v3 composite
  • pypa/gh-action-pypi-publish release/v1 composite
.github/workflows/pythonpackage.yml actions
  • actions/checkout v4 composite
  • actions/setup-python v4 composite
  • codecov/codecov-action v3 composite