gpaw
GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE)
Available in
| Overlay | Newest | Ebuilds | Last activity | |
|---|---|---|---|---|
| phackerlay GitLab ↗ | 26.7.0 | 5 | 2 d | details › |
Versions & arches
| Version | Overlay | amd64 | Committed | |
|---|---|---|---|---|
| 26.7.0 ≈ | phackerlay | amd64 testing | 10 d | view · download · history ↗ |
| 25.7.0 ≈ | phackerlay | amd64 testing | 2 mo | view · download · history ↗ |
| 25.1.0 ≈ | phackerlay | amd64 testing | 2 mo | view · download · history ↗ |
| 24.6.0 ≈ | phackerlay | amd64 testing | 2 mo | view · download · history ↗ |
| 24.1.0 ≈ | phackerlay | amd64 testing | 2 mo | view · download · history ↗ |
Use flags of 26.7.0
- +setups
- +fftw Use FFTW library for computing Fourier transforms
- +blas_openblas
- +openmp Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
- mpi Add MPI (Message Passing Interface) layer to the apps that support it
- scalapack
- vdwxc
- elpa