Science Score: 36.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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○Academic publication links
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✓Committers with academic emails
3 of 8 committers (37.5%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (18.2%) to scientific vocabulary
Keywords
catalysis-informatics
catalyst
chemical-engineering
chemical-kinetics
chemical-reaction-networks
combinatorics
computational-chemistry
materials-informatics
materials-science
Last synced: 6 months ago
·
JSON representation
Repository
General purpose tools for high-throughput catalysis
Basic Info
Statistics
- Stars: 95
- Watchers: 12
- Forks: 56
- Open Issues: 14
- Releases: 0
Topics
catalysis-informatics
catalyst
chemical-engineering
chemical-kinetics
chemical-reaction-networks
combinatorics
computational-chemistry
materials-informatics
materials-science
Created over 8 years ago
· Last pushed 9 months ago
Metadata Files
Readme
License
Codeowners
readme.org
#+Title: CatKit: Catalysis Kit
#+Author: SUNCAT Method Development Team
#+OPTIONS: toc:nil
#+LATEX_HEADER: \setlength{\parindent}{0em}
#+BEGIN_HTML
#+END_HTML
Welcome to CatKit! A staging ground for computational tools which are generally useful for catalysis research. The goal of the project is to provide a communal location for those interested in hosting such tools under a common banner. In doing so, we hope to provide the infrastructure to produce more advanced functionality based on modular components of individual contributors.
You can find our [[http://catkit.readthedocs.io/en/latest/?badge=latest][full documentation here]].
* Installation
** Pip installation
CatKit is most easily installed with pip using:
#+BEGIN_SRC sh
pip install git+https://github.com/SUNCAT-Center/CatKit.git
#+END_SRC
For usage on high-performance computers, installation will need to be performed locally which can be done using:
#+BEGIN_SRC sh
pip install --user git+https://github.com/SUNCAT-Center/CatKit.git
#+END_SRC
These commands will install all of the necessary dependencies for you.
** Source installation
Alternatively, clone the git repo to your home directory.
#+BEGIN_SRC sh
git clone https://github.com/SUNCAT-Center/CatKit.git catkit
#+END_SRC
Then, add =~/catkit/bin= and =~/catkit= to your =PATH= and =PYTHONPATH= environment variables by adding the following line to your =~/.bashrc= file.
#+BEGIN_SRC sh
export PYTHONPATH=~/catkit:$PYTHONPATH
export PATH=~/catkit/bin:$PATH
#+END_SRC
And install the package:
#+BEGIN_SRC sh
cd catkit/
python setup.py install
#+END_SRC
* CatGen: Catalysis Generator
CatGen is an enumeration module designed to construct various catalytic structures.
- [X] Gas phase molecules
- [ ] Bulk structures
- [X] Surfaces structures
- [X] Adsorption sites
- [X] Catalytic structures
It also has functionality for enumeration of other systems relevant to the field of catalysis.
- [X] Reaction mechanisms
- [X] Reaction routes
For additional details regarding how the generator operates, including example usage, see the [[https://catkit-jboes.readthedocs.io/en/latest/_static/frontmatter/catgen.html][CatGen documentation]].
* CatFlow: Catalysis Workflow
CatFlow is currently a staging ground for Workflow code and techniques. These functions are meant to be used in conjunction with the other modules inside CatKit to help automate these tasks.
Currently, CatFlow's functionality utilizes [[https://materialsproject.github.io/fireworks/][Fireworks]] and many of the functions are also specifically tailored to work on the high-performance computers which are available to the [[http://suncat.stanford.edu/][SUNCAT]] group as Stanford.
For additional detail see the [[https://catkit-jboes.readthedocs.io/en/latest/_static/frontmatter/catflow.html][CatFlow documentation]].
* Dependencies
CatKit attempts to make use of basic functionalities implemented by existing softwares when possible to extend its capabilities.
A full list of required packaged can be found in [[./requirements.txt][the requirements]].
Owner
- Name: SUNCAT-Center
- Login: SUNCAT-Center
- Kind: organization
- Website: http://suncat.stanford.edu/
- Repositories: 9
- Profile: https://github.com/SUNCAT-Center
GitHub Events
Total
- Watch event: 10
- Issue comment event: 1
- Push event: 2
- Pull request event: 2
- Fork event: 8
Last Year
- Watch event: 10
- Issue comment event: 1
- Push event: 2
- Pull request event: 2
- Fork event: 8
Committers
Last synced: about 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| Jacob Boes | j****s@g****m | 110 |
| Kirsten Winther | w****r@s****u | 71 |
| Max Hoffmann | m****n@g****m | 14 |
| mamunm | m****m@s****u | 4 |
| Martin Hangaard Hansen | h****d@s****u | 3 |
| mhangaard | m****d@g****m | 2 |
| Eric Hermes | e****s@s****v | 1 |
| Mingfei D | 4****r | 1 |
Committer Domains (Top 20 + Academic)
stanford.edu: 3
sandia.gov: 1
Issues and Pull Requests
Last synced: 8 months ago
All Time
- Total issues: 16
- Total pull requests: 89
- Average time to close issues: 9 months
- Average time to close pull requests: 18 days
- Total issue authors: 12
- Total pull request authors: 14
- Average comments per issue: 1.56
- Average comments per pull request: 1.15
- Merged pull requests: 72
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 2
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 2
- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- mhangaard (3)
- ehermes (2)
- scott-5 (2)
- Asif-Iqbal-Bhatti (1)
- addadyy (1)
- KS-spec (1)
- xyttyxy (1)
- xilingyi (1)
- ssyrnyk (1)
- LarsSchaaf (1)
- yilinyang1 (1)
- mhoffman (1)
Pull Request Authors
- jboes (50)
- kirstenwinther (11)
- mhoffman (7)
- mamunm (6)
- mhangaard (4)
- blackrabbit17 (3)
- gitlzzz (2)
- gkastlun (2)
- brookwander (1)
- WardLT (1)
- m-barbosa (1)
- ehermes (1)
- equationcrunchor (1)
- ruchikamahajan66 (1)
Top Labels
Issue Labels
enhancement (2)
Pull Request Labels
enhancement (1)
Packages
- Total packages: 3
-
Total downloads:
- pypi 128 last-month
-
Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 2
(may contain duplicates) - Total versions: 24
- Total maintainers: 1
proxy.golang.org: github.com/SUNCAT-Center/CatKit
- Documentation: https://pkg.go.dev/github.com/SUNCAT-Center/CatKit#section-documentation
- License: gpl-3.0
-
Latest release: v0.5.2
published over 7 years ago
Rankings
Dependent packages count: 5.4%
Average: 5.6%
Dependent repos count: 5.8%
Last synced:
7 months ago
proxy.golang.org: github.com/suncat-center/catkit
- Documentation: https://pkg.go.dev/github.com/suncat-center/catkit#section-documentation
- License: gpl-3.0
-
Latest release: v0.5.2
published over 7 years ago
Rankings
Dependent packages count: 5.4%
Average: 5.6%
Dependent repos count: 5.8%
Last synced:
6 months ago
pypi.org: catkit
General purpose tools for high-throughput catalysis.
- Homepage: https://github.com/SUNCAT-Center/CatKit
- Documentation: https://catkit.readthedocs.io/
- License: GPL-3.0
-
Latest release: 0.5.4
published about 7 years ago
Rankings
Forks count: 6.5%
Dependent packages count: 7.3%
Stargazers count: 8.2%
Average: 11.1%
Dependent repos count: 11.8%
Downloads: 21.7%
Maintainers (1)
Last synced:
6 months ago
Dependencies
requirements.txt
pypi
- ase >=3.17
- fireworks >=1.7
- future >=0.16
- matplotlib >=2.2
- networkx >=2.1
- numpy >=1.14
- scipy >=0.1
- sklearn *
- spglib >=1.10
- sqlalchemy >=1.2