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solid_dmft

solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS - Published in JOSS (2022)

https://github.com/triqs/solid_dmft

Science Score: 95.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 3 DOI reference(s) in README and JOSS metadata
  • ✓
    Academic publication links
    Links to: joss.theoj.org
  • ✓
    Committers with academic emails
    7 of 20 committers (35.0%) from academic institutions
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software

Keywords

correlated-electrons dmft solid-state-physics

Keywords from Contributors

mesh

Scientific Fields

Mathematics Computer Science - 63% confidence
Engineering Computer Science - 40% confidence
Last synced: 6 months ago · JSON representation

Repository

solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.

Basic Info
Statistics
  • Stars: 35
  • Watchers: 9
  • Forks: 27
  • Open Issues: 6
  • Releases: 12
Topics
correlated-electrons dmft solid-state-physics
Created almost 5 years ago · Last pushed 6 months ago
Metadata Files
Readme Changelog License

README.md

logo_soliDMFT

CI dev CI stable PyPI version status

This program allows to perform DFT+DMFT one-shot and charge self-consistent (CSC) calculations from h5 archives or VASP/Quantum Espresso input files for multiband systems using the TRIQS software library, and the DFT code interface TRIQS/DFTTools. solid_dmft takes advantage of various impurity solvers available in TRIQS. Postprocessing scripts are available to perform analytic continuation and calculate spectral functions.

Documentation & tutorials

To learn how to use solid_dmft, take a look at the online documentation. There you can find: * input / output documentation * reference manual of functions * code structure * tutorials

Check also the solid_dmft publication in the JOSS journal for more information and further references.

Installation

You can install the latest soliddmft release simply via pip (PyPi): ``` pip install soliddmft ``` However, please make sure that you have a valid TRIQS and TRIQS/DFTTools installation matching the version of soliddmft. Furthermore, you need at least one of the supported DMFT impurity solvers installed to use soliddmft.

A more thorough installation can be performed manually via cmake, which will also check if you have a working and matching TRIQS installation.

Please check the installation page on the online documentation for more detailed instructions.

Copyright (C) 2018-2020, ETH Zurich Copyright (C) 2021, The Simons Foundation authors: A. Hampel, S. Beck, M. Merkel, and A. Carta (see LICENSE.txt for details)

Developed by the Materials Theory Group, ETH Zurich and the Center for Computational Quantum Physics, Flatiron Institute.

If you are using this code for your research, please cite it with this bib file.

Support

Flatiron Center for Computational Quantum Physics logo.

TRIQS/solid_dmft is supported by the Flatiron Institute, a division of the Simons Foundation.

Owner

  • Name: TRIQS
  • Login: TRIQS
  • Kind: organization

Software Platform for Research on Interacting Quantum Systems

JOSS Publication

solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS
Published
September 23, 2022
DOI
Volume 7, Issue 77, Page 4623
Authors
Maximilian E. Merkel ORCID
Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland
Alberto Carta ORCID
Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland
Sophie Beck ORCID
Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA
Alexander Hampel ORCID
Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA
Editor
Rachel Kurchin ORCID
Tags
Python electronic structure theory solid-state computational materials science correlated electrons dynamical mean-field theory
View PDF Review Thread Software Archive

GitHub Events

Total
  • Create event: 2
  • Release event: 1
  • Issues event: 16
  • Watch event: 3
  • Delete event: 2
  • Issue comment event: 37
  • Push event: 41
  • Pull request event: 9
  • Fork event: 6
Last Year
  • Create event: 2
  • Release event: 1
  • Issues event: 16
  • Watch event: 3
  • Delete event: 2
  • Issue comment event: 37
  • Push event: 41
  • Pull request event: 9
  • Fork event: 6

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 800
  • Total Committers: 20
  • Avg Commits per committer: 40.0
  • Development Distribution Score (DDS): 0.576
Past Year
  • Commits: 24
  • Committers: 6
  • Avg Commits per committer: 4.0
  • Development Distribution Score (DDS): 0.458
Top Committers
Name Email Commits
Nils Wentzell n****l@f****g 339
Alexander Hampel a****l@f****g 267
Dylan Simon d****n@d****t 56
mmerkel m****l@m****h 46
phibeck s****k@f****g 23
acarta a****a@m****h 21
phibeck s****k@m****h 11
Henri Menke h****i@h****e 11
Thomas Hahn t****1@g****m 7
Philipp D p****u@f****g 3
Hugo U. R. Strand h****d@g****m 3
the-hampel m****l@a****e 3
dependabot[bot] 4****] 2
Olivier Parcollet o****t@c****r 2
Alberto Carta 4****1 1
Harry LaBollita 4****a 1
Olivier Parcollet o****t@i****r 1
cnyeh y****n@g****m 1
ipark p****3@g****m 1
jmmshn j****n@g****m 1
Committer Domains (Top 20 + Academic)
flatironinstitute.org: 4 mat.ethz.ch: 3 ipht.fr: 1 cea.fr: 1 alexanderhampel.de: 1 henrimenke.de: 1 dylex.net: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 20
  • Total pull requests: 54
  • Average time to close issues: 16 days
  • Average time to close pull requests: 17 days
  • Total issue authors: 11
  • Total pull request authors: 11
  • Average comments per issue: 2.0
  • Average comments per pull request: 0.41
  • Merged pull requests: 50
  • Bot issues: 0
  • Bot pull requests: 4
Past Year
  • Issues: 8
  • Pull requests: 6
  • Average time to close issues: 9 days
  • Average time to close pull requests: 28 days
  • Issue authors: 4
  • Pull request authors: 4
  • Average comments per issue: 2.25
  • Average comments per pull request: 0.67
  • Merged pull requests: 5
  • Bot issues: 0
  • Bot pull requests: 1
View more stats
Top Authors
Issue Authors
  • Vahid999 (5)
  • shivupa (4)
  • the-hampel (3)
  • phibeck (2)
  • guuuj (2)
  • hellozhaoming (1)
  • hmenke (1)
  • amandadumi (1)
  • Chen-Ziyan (1)
  • jmmshn (1)
  • asmith97 (1)
Pull Request Authors
  • the-hampel (16)
  • merkelm (11)
  • hmenke (9)
  • alberto-carta (9)
  • dependabot[bot] (6)
  • cnyeh (4)
  • harrisonlabollita (3)
  • jmmshn (2)
  • InaPark93 (2)
  • Wentzell (1)
  • ghost (1)
Top Labels
Issue Labels
bug (5)
Pull Request Labels
dependencies (6) github_actions (1)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 65 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 11
  • Total maintainers: 1
pypi.org: solid-dmft

solid_dmft: a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library

  • Versions: 11
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 65 Last month
Rankings
Dependent packages count: 6.6%
Forks count: 11.6%
Stargazers count: 14.9%
Average: 20.2%
Dependent repos count: 30.6%
Downloads: 37.3%
Maintainers (1)
the-hampel
Last synced: 6 months ago

Dependencies

.github/workflows/build.yml actions
  • actions/checkout v2 composite
.github/workflows/build_PR.yml actions
  • actions/checkout v2 composite
.github/workflows/build_stable.yml actions
  • actions/checkout v2 composite
pyproject.toml pypi
  • numpy *
  • pytest *
  • scikit-image *
  • scipy *
requirements.txt pypi
  • numpyscipyargparsepytestscikit-image *