Published April 14, 2023
| Version v0.6.7
Software
Open
DFTK: The Density-functional toolkit
- 1. RWTH Aachen University
- 2. Inria Paris
- 3. CERMICS, Ecole des Ponts
Description
DFTK v0.6.7
Closed issues:
- Remove remaining ASE-dependent code (#756)
- Mixed Reduced and Cartesian coords in apply_symop ? (#837)
- Precompilation causes warning (#843)
- Rounding issues cause bad wannier interface (#844)
- how to customize/define an xc functional (#848)
Merged pull requests:
- Less ambiguous SymOp doc (#840) (@epolack)
- Fix LAPACK non-orthogonality (#842) (@antoine-levitt)
- Fix rounding in symmetry (#845) (@antoine-levitt)
- Precompilation warning (#846) (@antoine-levitt)
Notes
Cite this paper whenever you use DFTK.
Files
JuliaMolSim/DFTK.jl-v0.6.7.zip
Files
(891.7 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.6.7 (URL)