Science Score: 54.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓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
1 of 9 committers (11.1%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (1.8%) to scientific vocabulary
Last synced: 7 months ago
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Repository
ERKALE -- HF/DFT from Hel
Basic Info
Statistics
- Stars: 50
- Watchers: 6
- Forks: 16
- Open Issues: 1
- Releases: 0
Created over 10 years ago
· Last pushed 10 months ago
Metadata Files
Readme
License
Citation
Authors
README.md
ERKALE -- HF/DFT from Hel
List of functionals on libxc page
Owner
- Name: Susi Lehtola
- Login: susilehtola
- Kind: user
- Location: Helsinki, Finland
- Company: University of Helsinki
- Website: http://susilehtola.github.io
- Repositories: 7
- Profile: https://github.com/susilehtola
Theoretical physics PhD working in computational / quantum chemistry.
Citation (CITATION)
If you use ERKALE in a scientific publication, please cite the software as
S. Lehtola, ERKALE -- HF/DFT from Hel (2013), http://erkale.googlecode.com.
Furthermore, there is an article detailing how ERKALE operates and
what kinds of calculations it can be used for. Please cite this work
as well.
J. Lehtola et al., "ERKALE -- A flexible program package for x-ray
properties of atoms and molecules", J. Comp. Chem. 33, 1572 (2012).
Additionally:
* if you calculate electron momentum densities or Compton profiles
with ERKALE, please cite the used algorithms
J. Lehtola et al., "Calculation of isotropic Compton profiles with
Gaussian basis sets", Phys. Chem. Chem. Phys. 13, 5630 (2011).
* if you form localized orbitals with ERKALE, please cite
S. Lehtola and H. Jónsson, "Unitary optimization of localized
molecular orbitals", J. Chem. Theory Comput. 9, 5365 (2013).
* if you are using the Pipek-Mezey style orbital localization
methods, please cite as well
S. Lehtola and H. Jónsson, "Pipek−Mezey Orbital Localization
Using Various Partial Charge Estimates", J. Chem. Theory
Comput. 10, 642 (2014).
* if you run calculations with the Perdew-Zunger self-interaction
correction, please cite
S. Lehtola and H. Jónsson, "Variational, Self-Consistent
Implementation of the Perdew-Zunger Self-Interaction Correction
with Complex Optimal Orbitals", J. Chem. Theory Comput. 10, 5324
(2014).
* if you use the coemd basis sets, please cite
J. Lehtola et al., "Completeness-optimized basis sets:
Application to ground-state electron momentum densities",
J. Chem. Phys. 137, 104105 (2012).
* if you use the pcemd or the ccemd basis sets, please cite
S. Lehtola et al., "Contraction of completeness-optimized basis
sets: Application to ground-state electron momentum densities",
J. Chem. Phys. 138, 044109 (2013).
* if you use the automatic completeness-optimization routines,
please cite
S. Lehtola, "Automatic Algorithms for Completeness-Optimization
of Gaussian Basis Sets", J. Comput. Chem. 36, 335 (2015).
GitHub Events
Total
- Issues event: 5
- Watch event: 4
- Delete event: 2
- Issue comment event: 5
- Push event: 18
- Pull request event: 3
- Fork event: 1
- Create event: 1
Last Year
- Issues event: 5
- Watch event: 4
- Delete event: 2
- Issue comment event: 5
- Push event: 18
- Pull request event: 3
- Fork event: 1
- Create event: 1
Committers
Last synced: over 1 year ago
Top Committers
| Name | Commits | |
|---|---|---|
| jussilehtola | j****a@d****c | 1,698 |
| Susi Lehtola | s****a@g****m | 442 |
| jussi.lehtola | j****a@g****m | 2 |
| Yuri | y****i@r****m | 1 |
| Wanja Schulze | w****u | 1 |
| Stephan Kuschel | s****l@g****m | 1 |
| Ravindra Shinde | n****i | 1 |
| Mark Williamson | m****w@m****e | 1 |
| Brandon Eskridge | b****e@e****u | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 12 months ago
All Time
- Total issues: 51
- Total pull requests: 119
- Average time to close issues: about 1 month
- Average time to close pull requests: 3 days
- Total issue authors: 12
- Total pull request authors: 7
- Average comments per issue: 4.37
- Average comments per pull request: 0.2
- Merged pull requests: 115
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 1
- Pull requests: 2
- Average time to close issues: about 23 hours
- Average time to close pull requests: 12 minutes
- Issue authors: 1
- Pull request authors: 1
- Average comments per issue: 3.0
- Average comments per pull request: 0.0
- Merged pull requests: 2
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- yurivict (10)
- GoogleCodeExporter (4)
- chrinide (3)
- Grotex (3)
- FreemanTheMaverick (2)
- Reinis (1)
- jjlow (1)
- susilehtola (1)
- vladislavivanistsev (1)
- lucamontana (1)
- theonov13 (1)
- pistack (1)
- berquist (1)
Pull Request Authors
- susilehtola (61)
- bkesk (1)
- mjw99 (1)
- neelravi (1)
- wangenau (1)
- yurivict (1)
- skuschel (1)
Top Labels
Issue Labels
Priority-Medium (4)
auto-migrated (4)
Type-Defect (3)
Type-Enhancement (1)
Pull Request Labels
Dependencies
.github/workflows/cmake.yml
actions
- actions/checkout v2 composite