Published June 22, 2022
| Version v0.5.3
Software
Open
JuliaMolSim/DFTK.jl: v0.5.3
Creators
- Michael F. Herbst1
- Antoine Levitt2
- Niklas Schmitz
- Gaspard Kemlin
- Étienne Polack3
- Chuin Wei Tan
- Jae-Mo Lihm4
- ssirajdine
- Jeremiah DeGreeff
- Anant Thazhemadam5
- Austin Zadoks
- Deeptendu Santra
- Eric Berquist6
- Gabriel Birnbaum7
- cyborg1995
- Harmen Stoppels
- Harry LaBollita8
- Kevin Octavian
- Laurent Vidal
- Louis Ponet
- tzsuzsi
- 1. @ACoM-Computational-Mathematics, RWTH Aachen University
- 2. Inria Paris
- 3. École des Ponts & Inria
- 4. Seoul National University
- 5. @JuliaComputing
- 6. Q-Chem
- 7. Substack
- 8. Arizona State University
Description
DFTK v0.5.3
Closed issues:
- Rewrite ewald (#656)
- DFTK doesn't precompile (#660)
Merged pull requests:
- Precompute Ewald summation bounds (#659) (@niklasschmitz)
- Small changes to improve working with intervals (#661) (@mfherbst)
- Testing RealSpaceMultiplication consistency as well (#662) (@epolack)
- Refactor Pairwise term to precompute summation bounds (#663) (@niklasschmitz)
- fix typo (#664) (@killah-t-cell)
- Fix performance gotcha (#665) (@antoine-levitt)
- Turn LOBPCG problem size warning to error (#667) (@antoine-levitt)
Files
JuliaMolSim/DFTK.jl-v0.5.3.zip
Files
(621.8 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.5.3 (URL)