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DftFunctionals

Interface and Julia implementation of exchange-correlation functionals

https://github.com/juliamolsim/dftfunctionals.jl

Science Score: 44.0%

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    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
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    .zenodo.json file
    Found .zenodo.json file
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    Academic publication links
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    Scientific vocabulary similarity
    Low similarity (10.3%) to scientific vocabulary
Last synced: 6 months ago · JSON representation ·

Repository

Interface and Julia implementation of exchange-correlation functionals

Basic Info
Statistics
  • Stars: 8
  • Watchers: 4
  • Forks: 8
  • Open Issues: 2
  • Releases: 8
Created over 3 years ago · Last pushed 6 months ago
Metadata Files
Readme License Citation

README.md

DftFunctionals

| Documentation | Build status | License | |:----------------- |:---------------- |:----------- | Dev Stable | Build Status Coverage | |

An abstract interface for evaluating DFT functionals and their derivatives on a grid-based representation of the density.

For a small number of functionals a pure-Julia implementation is also provided, where the focus is on readable code and a generic implementation. These functions have not yet been tested thoroughly and likely contain numerical issues, so use them at your own risk. Of course feel free to report or fix bugs if you encounter them!

A more stable (but less generic) implementation of DFT functionals is available via the Libxc.jl package.

Packages using DftFunctionals.jl

The following packages currently use of this interface. Please feel free to send a PR to add your package to this list.

Owner

  • Name: Molecular Simulation in Julia
  • Login: JuliaMolSim
  • Kind: organization

Citation (CITATION.bib) 

@misc{DftFunctionals.jl,
	author  = {Michael F. Herbst},
	title   = {DftFunctionals.jl},
	url     = {https://github.com/JuliaMolSim/DftFunctionals.jl},
	version = {v0.1.0},
	year    = {2022},
	month   = {7}
}

GitHub Events

Total
  • Create event: 4
  • Commit comment event: 4
  • Release event: 2
  • Issues event: 2
  • Watch event: 1
  • Delete event: 1
  • Issue comment event: 2
  • Push event: 11
  • Pull request event: 7
  • Fork event: 2
Last Year
  • Create event: 4
  • Commit comment event: 4
  • Release event: 2
  • Issues event: 2
  • Watch event: 1
  • Delete event: 1
  • Issue comment event: 2
  • Push event: 11
  • Pull request event: 7
  • Fork event: 2

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 4
  • Total pull requests: 23
  • Average time to close issues: 2 days
  • Average time to close pull requests: 3 days
  • Total issue authors: 3
  • Total pull request authors: 6
  • Average comments per issue: 4.5
  • Average comments per pull request: 0.13
  • Merged pull requests: 18
  • Bot issues: 0
  • Bot pull requests: 14
Past Year
  • Issues: 2
  • Pull requests: 7
  • Average time to close issues: 3 days
  • Average time to close pull requests: about 15 hours
  • Issue authors: 1
  • Pull request authors: 3
  • Average comments per issue: 0.5
  • Average comments per pull request: 0.0
  • Merged pull requests: 5
  • Bot issues: 0
  • Bot pull requests: 4
View more stats
Top Authors
Issue Authors
  • niklasschmitz (2)
  • aouinaayoub (1)
  • JuliaTagBot (1)
Pull Request Authors
  • dependabot[bot] (11)
  • mfherbst (5)
  • github-actions[bot] (3)
  • Technici4n (2)
  • niklasschmitz (1)
  • BKaperick (1)
Top Labels
Issue Labels
bug (1) good first issue (1)
Pull Request Labels
dependencies (11) github_actions (2)

Packages

  • Total packages: 1
  • Total downloads:
    • julia 46 total
  • Total dependent packages: 1
  • Total dependent repositories: 0
  • Total versions: 8
juliahub.com: DftFunctionals

Interface and Julia implementation of exchange-correlation functionals

  • Versions: 8
  • Dependent Packages: 1
  • Dependent Repositories: 0
  • Downloads: 46 Total
Rankings
Dependent repos count: 9.9%
Forks count: 21.7%
Dependent packages count: 23.0%
Average: 24.9%
Stargazers count: 45.1%
Last synced: 6 months ago

Dependencies

.github/workflows/CI.yml actions
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.github/workflows/CompatHelper.yml actions
.github/workflows/TagBot.yml actions
  • JuliaRegistries/TagBot v1 composite