electronic-structure

Electronic structure libraries and applications's repositories

Domain specific library for electronic structure calculations

Language:C++BSD-3-Clause115 17 110

SIRIUS-enabled Quantum ESPRESSO

Language:FortranGPL-2.06 5 8

Spack based programming environment for DFT codes

BSD-2-Clause200

Pseudopotential and full-potential species files in JSON format

AiiDA plugin for exciting code

Language:PythonMIT1 50

Fork of Elk LAPW code

Language:FORTRAN1 30

Resource estimation for QE+SIRIUS jobs

Language:PythonBSD-2-Clause1 60

Input files for QuantumESPRESSO, Exciting and SIRIUS

Language:PythonBSD-2-Clause040

Language:Dockerfile030

Test systems for QE+Sirius code

Language:Python000

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BSD-3-Clause000