EL

electronic-structure/SIRIUS

Domain specific library for electronic structure calculations

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

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Languages

C++81.4%Python9.9%Fortran4.4%C2.2%Cuda1.3%CMake0.7%Shell0.1%Dockerfile0.1%

Contributors

TO SI MT HA MA EL AD CK RM TE

BSD 3-Clause "New" or "Revised" License

Created October 16, 2015

Updated March 1, 2026

electronic-structure/SIRIUS | GitHunt