Science Score: 67.0%
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
Found 6 DOI reference(s) in README -
✓Academic publication links
Links to: arxiv.org, sciencedirect.com -
○Committers with academic emails
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (14.4%) to scientific vocabulary
Keywords
Repository
Pythonic electronic structure theory.
Basic Info
- Host: GitHub
- Owner: wangenau
- License: apache-2.0
- Language: Python
- Default Branch: main
- Homepage: https://gitlab.com/wangenau/eminus
- Size: 127 MB
Statistics
- Stars: 18
- Watchers: 1
- Forks: 6
- Open Issues: 0
- Releases: 21
Topics
Metadata Files
README.md
eminus
eminus is a pythonic electronic structure theory code. It implements plane wave density functional theory (DFT) with self-interaction correction (SIC) functionalities. The goal is to create a simple code that is easy to read and easy to extend while using minimal dependencies. It is built upon the DFT++ pragmas proposed by Tomas Arias et al. that aim to let programming languages and theory coincide. This can be shown by, e.g., solving the Poisson equation. In the operator notation of DFT++ the equation reads
$$ \phi(\boldsymbol r) = -4\pi\mathcal L^{-1}\mathcal O\mathcal J n(\boldsymbol r). $$
The corresponding Python code (implying that the operators have been implemented properly) reads
python
def get_phi(atoms, n):
return -4 * np.pi * atoms.Linv(atoms.O(atoms.J(n)))
Installation
The package and all necessary dependencies can be installed with
terminal
pip install eminus
More information about installing eminus can be found here.
Documentation
To learn more about the features, usage, or implementation of eminus, take a look inside the documentation.
Citation
A supplementary paper is available on SoftwareX. The following BibTeX key can be used
terminal
@Article{Schulze2025,
author = {Schulze, Wanja Timm and Schwalbe, Sebastian and Trepte, Kai and Gr\"afe, Stefanie},
title = {{eminus} --- Pythonic electronic structure theory},
year = {2025},
doi = {10.1016/j.softx.2025.102035},
issn = {2352-7110},
journal = {SoftwareX},
pages = {102035},
volume = {29},
}
To cite a specific version one can select and cite it with Zenodo.
License
This project is licensed under the Apache 2.0 License. See the license page for more details.
Owner
- Name: Wanja Schulze
- Login: wangenau
- Kind: user
- Website: wangenau.gitlab.io
- Repositories: 1
- Profile: https://github.com/wangenau
Citation (CITATION.cff)
# SPDX-FileCopyrightText: 2024 The eminus developers
# SPDX-License-Identifier: Apache-2.0
cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- given-names: Wanja Timm
family-names: Schulze
orcid: "https://orcid.org/0000-0002-4025-1790"
doi: 10.5281/zenodo.5720635
license: Apache-2.0
title: "eminus"
url: "https://wangenau.gitlab.io/eminus"
version: 3.1.0
date-released: "2025-05-30"
preferred-citation:
type: article
authors:
- given-names: Wanja Timm
family-names: Schulze
orcid: "https://orcid.org/0000-0002-4025-1790"
- given-names: Sebastian
family-names: Schwalbe
orcid: "https://orcid.org/0000-0002-4561-0158"
- given-names: Kai
family-names: Trepte
orcid: "https://orcid.org/0000-0003-2214-2467"
- given-names: Stefanie
family-names: Gräfe
orcid: "https://orcid.org/0000-0002-1747-5809"
doi: "10.1016/j.softx.2025.102035"
journal: "SoftwareX"
pages: 102035
title: "eminus — Pythonic electronic structure theory"
volume: 29
year: 2025
GitHub Events
Total
- Release event: 3
- Watch event: 7
- Delete event: 1
- Push event: 142
- Fork event: 2
- Create event: 4
Last Year
- Release event: 3
- Watch event: 7
- Delete event: 1
- Push event: 142
- Fork event: 2
- Create event: 4
Committers
Last synced: almost 3 years ago
All Time
- Total Commits: 696
- Total Committers: 3
- Avg Commits per committer: 232.0
- Development Distribution Score (DDS): 0.004
Top Committers
| Name | Commits | |
|---|---|---|
| Wanja Schulze | w****u@p****m | 693 |
| wangenau@protonmail.com | W****e | 2 |
| Sebastian Schwalbe | t****3@g****m | 1 |
Issues and Pull Requests
Last synced: 9 months 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
Top Authors
Issue Authors
Pull Request Authors
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
- Total downloads: unknown
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 21
proxy.golang.org: github.com/wangenau/eminus
- Documentation: https://pkg.go.dev/github.com/wangenau/eminus#section-documentation
- License: apache-2.0
-
Latest release: v3.1.0+incompatible
published 9 months ago
Rankings
Dependencies
- numpy >=1.13.3
- scipy >=1.4
- python 3.10-slim build