https://github.com/electronic-structure/SIRIUS

Domain specific library for electronic structure calculations
https://github.com/electronic-structure/SIRIUS

cuda density-functional-theory electronic-structure-calculations full-potential gpu lapw mpi planewave pseudopotential rocm

Last synced: 3 months ago
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Domain specific library for electronic structure calculations

• Host: GitHub
• URL: https://github.com/electronic-structure/SIRIUS
• Owner: electronic-structure
• License: bsd-3-clause
• Created: 2015-10-16T07:59:43.000Z (almost 10 years ago)
• Default Branch: develop
• Last Pushed: 2025-07-02T16:02:32.000Z (3 months ago)
• Last Synced: 2025-07-05T03:36:48.484Z (3 months ago)
• Topics: cuda, density-functional-theory, electronic-structure-calculations, full-potential, gpu, lapw, mpi, planewave, pseudopotential, rocm
• Language: C++
• Size: 83 MB
• Stars: 144
• Watchers: 16
• Forks: 44
• Open Issues: 24
• Metadata Files:
  • Readme: README.md
  • License: LICENSE
  • Authors: AUTHORS

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