[ 源代码： gpaw ]
软件包：gpaw（22.8.0-2 以及其他的）
DFT and beyond within the projector-augmented wave method
A density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods, atom-centered basis-functions or plane-waves.
其他与 gpaw 有关的软件包
|
|
|
|
-
- dep: gpaw-data
- gpaw datasets/setups
-
- dep: libc6 (>= 2.14)
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
-
- dep: libelpa19 (>= 2022.11.001)
- Eigenvalue SoLvers for Petaflop-Applications
-
- dep: libfftw3-double3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Double precision
-
- dep: libopenmpi3 (>= 4.1.4)
- high performance message passing library -- shared library
-
- dep: libscalapack-openmpi2.2 (>= 2.2.1)
- Scalable Linear Algebra Package - Shared libs for OpenMPI
-
- dep: libxc9 (>= 5.0.0)
- Library of Exchange-Correlation Functionals
-
- dep: openmpi-bin
- high performance message passing library -- binaries
-
- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.12)
- dep: python3 (>= 3.11~)
-
- dep: python3-ase (>= 3.22.1)
- Atomic Simulation Environment (Python 3)
-
- dep: python3-numpy (>= 1:1.22.0)
- Fast array facility to the Python 3 language
-
- dep: python3-numpy-abi9
- 本虚包由这些包填实： python3-numpy
-
- dep: python3-scipy
- scientific tools for Python 3
-
- dep: python3-yaml
- YAML parser and emitter for Python3