xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Science Score: 59.0%
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
Found 3 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
✓Committers with academic emails
6 of 27 committers (22.2%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (6.6%) to scientific vocabulary
Keywords
automatic-differentiation
dft
exchange-correlation-functionals
Last synced: 6 months ago
·
JSON representation
Repository
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Basic Info
- Host: GitHub
- Owner: dftlibs
- License: mpl-2.0
- Language: C++
- Default Branch: master
- Homepage: https://dftlibs.org/xcfun/
- Size: 1.28 MB
Statistics
- Stars: 60
- Watchers: 10
- Forks: 32
- Open Issues: 11
- Releases: 12
Topics
automatic-differentiation
dft
exchange-correlation-functionals
Created over 10 years ago
· Last pushed about 3 years ago
Metadata Files
Readme
Changelog
Contributing
License
Codeowners
Zenodo
README.md
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Copyright Ulf Ekström and contributors 2009-2020.
License
XCFun is licensed under version 2.0 of the Mozilla Public License (MPLv2.0), see LICENSE.md.
Documentation
The documentation is available at https://xcfun.readthedocs.io.
XCFun can be installed with popular package managers: - Spack: https://xcfun.readthedocs.io/en/latest/using.html#installing-using-spack - Conda: https://xcfun.readthedocs.io/en/latest/using.html#installing-using-conda
Owner
- Name: DFT libraries
- Login: dftlibs
- Kind: organization
- Repositories: 5
- Profile: https://github.com/dftlibs
GitHub Events
Total
- Watch event: 3
Last Year
- Watch event: 3
Committers
Last synced: over 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| Ulf Ekström | u****m@g****m | 156 |
| Roberto Di Remigio | r****o@g****m | 127 |
| Radovan Bast | r****t@g****m | 117 |
| Christoph Jacob | c****b@t****e | 26 |
| Roberto Di Remigio | r****r@u****m | 21 |
| Simen Sommerfelt Reine | s****e@k****o | 14 |
| Jonas Juselius | j****s@u****o | 12 |
| André Severo Pereira Gomes | a****s@u****r | 8 |
| Stig Rune Jensen | s****n@u****o | 7 |
| Elisa Rebolini | e****i@k****o | 4 |
| Ulf Ekström | u****k@u****) | 4 |
| Alex Borgoo | a****o@g****m | 4 |
| Daniel Henrik Friese | d****e@u****o | 3 |
| Sarah Reimann | s****n@k****o | 3 |
| Susi Lehtola | s****a@a****i | 2 |
| Andre Gomes | a****s@u****m | 2 |
| Susi Lehtola | s****a@g****m | 2 |
| Luca Frediani | l****i@g****m | 2 |
| James Furness | 6****1@u****m | 2 |
| Yuri | y****i@t****m | 1 |
| Miroslav Ilias | m****s@g****m | 1 |
| Jonas Juselius | j****s@i****o | 1 |
| Miro Iliaš | M****s@u****k | 1 |
| Evgeny Posenitskiy | 4****v@u****m | 1 |
| AndHessel | 6****l@u****m | 1 |
| erebolini | e****i@g****m | 1 |
| sarahr | s****n@f****o | 1 |
Committer Domains (Top 20 + Academic)
uit.no: 3
kjemi.uio.no: 3
fys.uio.no: 1
umb.sk: 1
itpartner.no: 1
tsoft.com: 1
alumni.helsinki.fi: 1
ulfek-laptop.(none): 1
univ-lille1.fr: 1
tu-braunschweig.de: 1
Issues and Pull Requests
Last synced: over 2 years ago
All Time
- Total issues: 43
- Total pull requests: 58
- Average time to close issues: 10 months
- Average time to close pull requests: 13 days
- Total issue authors: 14
- Total pull request authors: 9
- Average comments per issue: 4.44
- Average comments per pull request: 2.71
- Merged pull requests: 51
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 2
- Pull requests: 2
- Average time to close issues: N/A
- Average time to close pull requests: 2 months
- Issue authors: 2
- Pull request authors: 2
- Average comments per issue: 0.5
- Average comments per pull request: 3.5
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- robertodr (11)
- bast (8)
- ilfreddy (6)
- susilehtola (5)
- sunqm (2)
- ajz34 (2)
- miroi (2)
- alexmir18 (1)
- kevinsmia1939 (1)
- fabijan5 (1)
- AndHessel (1)
- fishjojo (1)
- levineds (1)
- wesley-stone (1)
Pull Request Authors
- robertodr (32)
- bast (10)
- susilehtola (6)
- stigrj (4)
- JFurness1 (2)
- AndHessel (1)
- chjacob-tubs (1)
- ilfreddy (1)
- q-posev (1)
Top Labels
Issue Labels
cleanup (4)
restructuring (2)
api (2)
planning (2)
documentation (2)
announcement (2)
low-prio (1)
help wanted (1)
question (1)
enhancement (1)
Pull Request Labels
cleanup (3)
bug (2)
restructuring (1)
api (1)
Packages
- Total packages: 2
- Total downloads: unknown
-
Total dependent packages: 4
(may contain duplicates) -
Total dependent repositories: 0
(may contain duplicates) - Total versions: 8
- Total maintainers: 2
spack.io: xcfun
Exchange-Correlation functionals with arbitrary order derivatives.
- Homepage: https://github.com/dftlibs/xcfun
- License: []
-
Latest release: 2.1.1
published over 3 years ago
Rankings
Dependent repos count: 0.0%
Average: 14.5%
Forks count: 18.1%
Dependent packages count: 19.0%
Stargazers count: 20.9%
Last synced:
6 months ago
conda-forge.org: xcfun
- Homepage: https://github.com/dftlibs/xcfun
- License: MPL-2.0
-
Latest release: 2.1.1
published about 5 years ago
Rankings
Dependent packages count: 19.5%
Forks count: 29.4%
Average: 29.9%
Dependent repos count: 34.0%
Stargazers count: 36.6%
Last synced:
6 months ago
Dependencies
environment.yml
conda
- cmake
- numpy
- pybind11
- pytest
Pipfile
pypi
- Sphinx * develop
- breathe * develop
- flake8 * develop
- numpy * develop
- pytest * develop
- pyyaml * develop
- recommonmark * develop
- sphinx_rtd_theme * develop
- yapf * develop
docs/requirements.txt
pypi
- breathe *
- recommonmark *
- sphinx_rtd_theme *
requirements.txt
pypi
- cmake *
- numpy *
- pybind11 *
- pytest *
.github/workflows/build-test.yml
actions
- actions/cache v1 composite
- actions/checkout v2 composite
- conda-incubator/setup-miniconda v2 composite
.github/workflows/code-coverage.yml
actions
- actions/checkout v2 composite
- codecov/codecov-action v1 composite
- conda-incubator/setup-miniconda v2 composite