atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
Science Score: 23.0%
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
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○DOI references
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○Academic publication links
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✓Committers with academic emails
26 of 73 committers (35.6%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (9.0%) to scientific vocabulary
Keywords from Contributors
Repository
atomate is a powerful software for computational materials science and contains pre-built workflows.
Basic Info
- Host: GitHub
- Owner: hackingmaterials
- License: other
- Language: Python
- Default Branch: main
- Homepage: https://hackingmaterials.github.io/atomate
- Size: 380 MB
Statistics
- Stars: 258
- Watchers: 25
- Forks: 172
- Open Issues: 48
- Releases: 61
Metadata Files
README.md
atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.
- Website (including documentation): https://hackingmaterials.github.io/atomate/
- Help/Support: https://discuss.matsci.org/c/atomate
- Source: https://github.com/hackingmaterials/atomate
If you find atomate useful, please encourage its development by citing the following paper in your research output:
txt
Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol,
M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen,
J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S. P., Persson, K., Jain,
A., Atomate: A high-level interface to generate, execute, and analyze
computational materials science workflows. Comput. Mater. Sci. 139,
140-152 (2017).
Owner
- Name: Hacking Materials Research Group
- Login: hackingmaterials
- Kind: organization
- Location: Lawrence Berkeley National Lab, CA
- Website: https://hackingmaterials.lbl.gov
- Repositories: 22
- Profile: https://github.com/hackingmaterials
GitHub Events
Total
- Issues event: 1
- Watch event: 14
- Issue comment event: 1
- Fork event: 4
Last Year
- Issues event: 1
- Watch event: 14
- Issue comment event: 1
- Fork event: 4
Committers
Last synced: over 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| Anubhav Jain | a****n@l****v | 786 |
| samblau | s****1@g****m | 357 |
| Kiran Mathew | k****w@l****v | 310 |
| dependabot-preview[bot] | 2****] | 229 |
| shyamd | s****d@l****v | 212 |
| Kiran Mathew | k****8@c****u | 202 |
| montoyjh | m****h@g****m | 193 |
| acrutt | a****t@l****v | 162 |
| __sp__ | o****p@e****u | 123 |
| Janosh Riebesell | j****l@g****m | 112 |
| jmmshn | j****n@g****m | 105 |
| Ryan Kingsbury | R****y@l****v | 102 |
| Alireza | a****a@w****u | 101 |
| Anubhav Jain | a****r@g****m | 86 |
| Guy Moore | g****e@l****v | 73 |
| Alex Ganose | a****e@g****m | 62 |
| Brandon Wood | b****d@b****u | 59 |
| __sp__ | s****p@g****m | 45 |
| bocklund | b****d@g****m | 39 |
| Hanmei Tang | h****3@e****u | 38 |
| ncfrey | n****y | 34 |
| Matthew Horton | m****n@l****v | 30 |
| blondegeek | b****k@g****m | 27 |
| Evan Walter Clark Spotte-Smith | e****h@g****m | 24 |
| Matthew Horton | m****n | 22 |
| JaGeo | j****n@g****m | 21 |
| dbroberg | d****g@b****u | 20 |
| jmmshn | j****n@l****v | 16 |
| mwolloch | m****h@u****t | 16 |
| aykol | m****n@g****m | 15 |
| and 43 more... | ||
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 11 months ago
All Time
- Total issues: 51
- Total pull requests: 69
- Average time to close issues: about 1 year
- Average time to close pull requests: about 2 months
- Total issue authors: 26
- Total pull request authors: 22
- Average comments per issue: 3.9
- Average comments per pull request: 3.03
- Merged pull requests: 47
- Bot issues: 0
- Bot pull requests: 10
Past Year
- Issues: 2
- Pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 2
- Pull request authors: 1
- Average comments per issue: 0.5
- Average comments per pull request: 0.0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- computron (14)
- janosh (6)
- mkhorton (5)
- mattmcdermott (2)
- shyamd (2)
- dyllamt (2)
- JonathanSchmidt1 (1)
- jialay (1)
- rwoodsrobinson (1)
- jinlhr542 (1)
- SergeevGregory (1)
- sthartman (1)
- JaGeo (1)
- ardunn (1)
- utf (1)
Pull Request Authors
- janosh (17)
- rkingsbury (7)
- dependabot[bot] (6)
- dependabot-preview[bot] (5)
- jmmshn (5)
- Zhuoying (5)
- espottesmith (4)
- MichaelWolloch (3)
- itsduowang (3)
- JaGeo (3)
- rdguha1995 (2)
- fraricci (2)
- samblau (2)
- tschaume (1)
- acrutt (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 2
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Total downloads:
- pypi 394,858 last-month
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Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 23
(may contain duplicates) - Total versions: 70
- Total maintainers: 2
pypi.org: atomate
atomate has implementations of FireWorks workflows for Materials Science
- Homepage: https://github.com/hackingmaterials/atomate
- Documentation: https://atomate.readthedocs.io/
- License: modified BSD
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Latest release: 1.1.0
published almost 3 years ago
Rankings
conda-forge.org: atomate
atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.
- Homepage: https://github.com/hackingmaterials/atomate
- License: BSD-3-Clause
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Latest release: 1.0.3
published over 4 years ago
Rankings
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