Published January 17, 2022
| Version v0.4.4
Software
Open
JuliaMolSim/DFTK.jl: v0.4.4
Authors/Creators
- 1. @ACoM-Computational-Mathematics, RWTH Aachen University
- 2. Inria Paris
- 3. Seoul National University
- 4. @JuliaComputing
- 5. Q-Chem
- 6. Arizona State University
Description
DFTK v0.4.4
Closed issues:
- Error showing basis without kshift (#554)
Merged pull requests:
- Turn generators into arrays (#556) (@antoine-levitt)
- Implement Marzari-Vanderbilt-DeVita-Payne (cold) smearing (#557) (@azadoks)
- Fix typo (#559) (@haampie)
- new example using AD to compute error bounds for forces (#561) (@gkemlin)
- [WIP] Zygote SCF (#563) (@niklasschmitz)
- Generalize PowerNonlinearity to LocalNonlinearity (#564) (@antoine-levitt)
- Simplify xc fallbacks, allow second derivatives, remove codegen (#565) (@antoine-levitt)
- Reformulate readme (#566) (@mfherbst)
Files
JuliaMolSim/DFTK.jl-v0.4.4.zip
Files
(614.4 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.4.4 (URL)