differentiabledftfunctionals.jl
Interface and Julia implementation of exchange-correlation functionals
Science Score: 41.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
-
○DOI references
-
○Academic publication links
-
✓Committers with academic emails
1 of 3 committers (33.3%) from academic institutions -
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (10.3%) to scientific vocabulary
Repository
Interface and Julia implementation of exchange-correlation functionals
Basic Info
- Host: GitHub
- Owner: mtowara
- License: mit
- Language: Julia
- Default Branch: master
- Homepage: https://juliamolsim.github.io/DftFunctionals.jl/stable/
- Size: 43 KB
Statistics
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
DftFunctionals
| Documentation | Build status | License |
|:----------------- |:---------------- |:----------- |
| 
| 
|
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.
- DFTK.jl: Plane-wave density-functional theory code in Julia
- Libxc.jl(via an experimental interface in DFTK)
Owner
- Name: Markus Towara
- Login: mtowara
- Kind: user
- Company: @STCE-at-RWTH @numericalalgorithmsgroup
- Repositories: 31
- Profile: https://github.com/mtowara
Post-Doc resercher with @STCE-at-RWTH / Senior Software Engineer with @numericalalgorithmsgroup
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
Last Year
Committers
Last synced: over 1 year ago
Top Committers
| Name | Commits | |
|---|---|---|
| Michael F. Herbst | i****o@m****m | 23 |
| Markus Towara | m****a@g****m | 5 |
| towara | t****a@s****e | 4 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: over 1 year ago
All Time
- Total issues: 0
- Total pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Total issue authors: 0
- Total pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0