Software Open Access
DFTK: The Density-functional toolkit
Herbst, Michael F.;
Levitt, Antoine;
Cancès, Eric
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)
Cite this paper whenever you use DFTK.
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| Name | Size | |
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JuliaMolSim/DFTK.jl-v0.6.8.zip
md5:24b09b926f6e1551e9efb31634a9f2ee |
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- Publication date:
- May 18, 2023
- DOI:
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- Related identifiers:
- Supplement to
- License (for files):
- MIT License