py-sc-fermi
py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations - Published in JOSS (2023)
Science Score: 100.0%
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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 4 DOI reference(s) in README and JOSS metadata -
✓Academic publication links
Links to: sciencedirect.com, joss.theoj.org -
✓Committers with academic emails
1 of 4 committers (25.0%) from academic institutions -
○Institutional organization owner
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✓JOSS paper metadata
Published in Journal of Open Source Software
Scientific Fields
Repository
py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) given defect formation energies.
Basic Info
Statistics
- Stars: 29
- Watchers: 4
- Forks: 9
- Open Issues: 5
- Releases: 10
Metadata Files
README.md
py-sc-fermi
py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) in the dilute limit given pre-calculated defect formation energies. For the theory, see this paper.
The necessary inputs are (charged) defect formation energies, an (electronic) density of states, and the volume of the unit cell. Having this data, a DefectSystem object can be inititalised, from which the self consistent Fermi energy, defect concentrations, defect transition levels and electron and hole concentrations can be calculated.
Documentation and usage guides can be found here.
Installation
py-sc-fermi can be installed with pip:
pip install py-sc-fermi
Alternatively, the latest development build can be installed by cloning this repository and installing with pip:
git clone https://github.com/bjmorgan/py-sc-fermi.git
cd py-sc-fermi
pip install .
Contributing
Bugs reports and feature requests
If you think you've found a bug, please report it on the issue tracker.
This is also the place to propose ideas for new features or ask
questions about the design of py-sc-fermi.
Poor documentation is considered a bug, but please be as specific as
possible when asking for improvements.
Code contributions
We welcome help in improving the package with your external contributions. This is managed through Github pull requests; for external contributions fork and pull is preferred:
- First open an Issue to discuss the proposed contribution. This
discussion might include how the changes fit
py-sc-fermiscope and a general technical approach. - Make your own project fork and implement the changes there.
- Open a pull request to merge the changes into the main project. A more detailed discussion can take place there before the changes are accepted.
Citing
If you use py-sc-fermi in your work, please consider citing the following:
- the paper associated with the py-sc-fermi
- the paper associated with the FORTRAN code SC-Fermi on which this code was initially based, which provides an excellent discussion of the underlying theory.
Owner
- Name: Benjamin Morgan
- Login: bjmorgan
- Kind: user
- Location: Bath, UK
- Company: University of Bath
- Repositories: 73
- Profile: https://github.com/bjmorgan
Computational Chemistry at the University of Bath, UK.
JOSS Publication
py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations
Authors
Department of Chemistry, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom
Department of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom
Department of Chemistry, University of Bath, Bath, United Kingdom, The Faraday Institution, Didcot, United Kingdom
Editor
Rachel Kurchin
Tags
materials modelling materials physics materials chemistry thermodynamicsCitation (CITATION.cff)
cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Squires"
given-names: "Alexander G."
orcid: "https://orcid.org/0000-0001-6967-3690"
- family-names: "Morgan"
given-names: "Benjamin J."
orcid: "https://orcid.org/0000-0002-3056-8233"
title: "py-sc-Fermi"
version: 1.0.0
doi: 10.5281/zenodo.7566489
url: https://github.com/bjmorgan/py-sc-fermi
license: MIT
preferred-citation:
type: article
authors:
- family-names: "Squires"
given-names: "Alexander G."
- family-names: "Scanlon"
given-names: "David O."
- family-names: "Morgan"
given-names: "Benjamin J."
title: "py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations"
year: 2023
journal: "Journal of Open Source Software"
doi: "10.21105/joss.04962"
GitHub Events
Total
- Create event: 9
- Release event: 4
- Issues event: 4
- Watch event: 5
- Delete event: 2
- Issue comment event: 8
- Push event: 21
- Pull request event: 11
Last Year
- Create event: 9
- Release event: 4
- Issues event: 4
- Watch event: 5
- Delete event: 2
- Issue comment event: 8
- Push event: 21
- Pull request event: 11
Committers
Last synced: 5 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| alexsquires | a****s@g****m | 349 |
| Benjamin Morgan | b****2@g****m | 92 |
| Sean Kavanagh | s****9@i****k | 4 |
| Alex Squires | a****x@A****l | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 4 months ago
All Time
- Total issues: 25
- Total pull requests: 26
- Average time to close issues: 19 days
- Average time to close pull requests: about 18 hours
- Total issue authors: 11
- Total pull request authors: 3
- Average comments per issue: 2.52
- Average comments per pull request: 0.42
- Merged pull requests: 22
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 3
- Pull requests: 10
- Average time to close issues: about 7 hours
- Average time to close pull requests: 1 day
- Issue authors: 2
- Pull request authors: 3
- Average comments per issue: 0.33
- Average comments per pull request: 0.7
- Merged pull requests: 6
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- alexsquires (7)
- hongzhouye (3)
- ajgoyal (3)
- msehabibur (2)
- yuan-gist (2)
- bjmorgan (2)
- joebesity (1)
- iamcqlin (1)
- utf (1)
- zhubonan (1)
- chentingxi36 (1)
Pull Request Authors
- alexsquires (13)
- bjmorgan (8)
- kavanase (5)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
-
Total downloads:
- pypi 201 last-month
- Total dependent packages: 1
- Total dependent repositories: 1
- Total versions: 9
- Total maintainers: 2
pypi.org: py-sc-fermi
Self-consistent Fermi Analysis
- Homepage: https://github.com/bjmorgan/py-sc-fermi
- Documentation: https://py-sc-fermi.readthedocs.io/
- License: MIT
-
Latest release: 2.0.4
published 12 months ago
Rankings
Dependencies
- numpy *
- pymatgen *
- pyyaml *
- scipy *
- actions/checkout v2 composite
- actions/setup-python v2 composite
- coverallsapp/github-action 1.1.3 composite
- nbsphinx *
- numpy *
- recommonmark *
- sphinx >=1.6.3
- sphinx-rtd-theme *
- actions/checkout v2 composite
- actions/setup-python v2 composite