A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
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Apr 27, 2026 - Python
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all-electron
Here are 7 public repositories matching this topic...
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
dft hpc density-functional-theory scientific-computing computational-physics magnetism materials-science ab-initio electronic-structure plane-wave kohn-sham all-electron forschungszentrum-juelich quantum-materials spintronics condensed-matter-physics full-potential lapw computational-materials-science judft
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Nov 5, 2026 - Fortran
ATTENTION, development moved to IFFGIT (https://iffgit.fz-juelich.de/fleur/aiida-fleur). Please do not change code here! AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
workflow band-structure density-functional-theory magnetism aiida ab-initio high-throughput electronic-structure plane-wave kohn-sham all-electron forschungszentrum-juelich spintronics condensed-matter-physics full-potential computational-materials-science judft
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Nov 2, 2026 - Python
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
workflow band-structure density-functional-theory defects magnetism aiida ab-initio high-throughput greens-functions electronic-structure superconductivity all-electron forschungszentrum-juelich kkr multiple-scattering condensed-matter-physics full-potential computational-materials-science judft coherent-potential-approximation
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Oct 31, 2026 - Python
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
hpc density-functional-theory defects magnetism ab-initio greens-functions electronic-structure superconductivity cpa all-electron forschungszentrum-juelich quantum-materials kkr multiple-scattering spintronics condensed-matter-physics full-potential computational-materials-science judft coherent-potential-approximation
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May 3, 2024 - Fortran
Atomic structure calculations
density-functional-theory pseudopotentials finite-element-method all-electron exchange-correlation-functionals atomic-structure
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Sep 29, 2026 - Python
rsFEM is a software suite for aspherical atomic calculations based on a hybrid Finite Element (radial) / Multipole Expansion (spherical) discretization.
density-functional-theory schrodinger-equation finite-element-method all-electron pseudopotential multipole-expansion kohn-sham-dft atomic-calculation aspherical-solution
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Jan 4, 2023 - MATLAB
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