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abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

https://github.com/abacusmodeling/abacus-develop

Science Score: 26.0%

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

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    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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    DOI references
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    Scientific vocabulary similarity
    Low similarity (10.8%) to scientific vocabulary
Last synced: 10 months ago · JSON representation

Repository

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Basic Info
  • Host: GitHub
  • Owner: abacusmodeling
  • License: lgpl-3.0
  • Language: C++
  • Default Branch: develop
  • Homepage:
  • Size: 152 MB
Statistics
  • Stars: 174
  • Watchers: 12
  • Forks: 180
  • Open Issues: 3
  • Releases: 74
Created over 5 years ago · Last pushed 11 months ago
Metadata Files
Readme Contributing License Citation

README.md

About ABACUS

ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source package based on density functional theory (DFT). The package utilizes both plane wave and numerical atomic basis sets with the usage of pseudopotentials to describe the interactions between nuclear ions and valence electrons. ABACUS supports LDA, GGA, meta-GGA, and hybrid functionals. Apart from single-point calculations, the package allows geometry optimizations and ab-initio molecular dynamics with various ensembles. The package also provides a variety of advanced functionalities for simulating materials, including the DFT+U, VdW corrections, and implicit solvation model, etc. In addition, ABACUS strives to provide a general infrastructure to facilitate the developments and applications of novel machine-learning-assisted DFT methods (DeePKS, DP-GEN, DeepH, DeePTB etc.) in molecular and material simulations.

Online Documentation

For detailed documentation, please refer to our documentation website.

See our Github Pages for more tutorials and developer guides.

Owner

  • Name: abacusmodeling
  • Login: abacusmodeling
  • Kind: organization

Atomic-orbital Based Ab-initio Computation at UStc (ABACUS)

GitHub Events

Total
  • Create event: 24
  • Release event: 12
  • Issues event: 19
  • Watch event: 17
  • Delete event: 12
  • Issue comment event: 19
  • Member event: 2
  • Push event: 6
  • Pull request event: 20
  • Fork event: 11
Last Year
  • Create event: 24
  • Release event: 12
  • Issues event: 19
  • Watch event: 17
  • Delete event: 12
  • Issue comment event: 19
  • Member event: 2
  • Push event: 6
  • Pull request event: 20
  • Fork event: 11

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 2
  • Total pull requests: 8
  • Average time to close issues: 26 days
  • Average time to close pull requests: 8 days
  • Total issue authors: 2
  • Total pull request authors: 6
  • Average comments per issue: 3.5
  • Average comments per pull request: 0.13
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 2
  • Pull requests: 8
  • Average time to close issues: 26 days
  • Average time to close pull requests: 8 days
  • Issue authors: 2
  • Pull request authors: 6
  • Average comments per issue: 3.5
  • Average comments per pull request: 0.13
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
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Pull Request Authors
  • mohanchen (4)
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Dependencies

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