Published May 18, 2023
| Version v0.6.8
Software
Open
DFTK: The Density-functional toolkit
- 1. RWTH Aachen University
- 2. Inria Paris
- 3. CERMICS, Ecole des Ponts
Description
DFTK v0.6.8
Closed issues:
- Initial guess density currently broken on GPU (#841)
- unit and equation of calculated force (#847)
- Minus sign in Fourier transform of projectors (#855)
Merged pull requests:
- Fix initial density guess generation for GPU runs (#850) (@zhubonan)
- Fix sign in Fourier transform of projectors (#856) (@antoine-levitt)
- Switch to PrecompileTools (#857) (@mfherbst)
- Fix GPU CI by enforcing to run on CUDA 11 (#859) (@mfherbst)
Notes
Cite this paper whenever you use DFTK.
Files
JuliaMolSim/DFTK.jl-v0.6.8.zip
Files
(892.5 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.6.8 (URL)