[ 原始碼： gpaw ]
套件：gpaw（1.5.1-1）
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.
其他與 gpaw 有關的套件
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- dep: gpaw-data
- gpaw datasets/setups
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虛擬套件由這些套件填實： libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
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- dep: libc6 (>= 2.4)
- GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6-udeb
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- dep: libfftw3-dev
- Library for computing Fast Fourier Transforms - development
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虛擬套件由這些套件填實： libatlas3-base, liblapack3, libopenblas-base
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- dep: libopenmpi3
- high performance message passing library -- shared library
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- dep: libpython3.7 (>= 3.7.0)
- Shared Python runtime library (version 3.7)
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- dep: libscalapack-openmpi2.0
- Scalable Linear Algebra Package - Shared libs for OpenMPI
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- dep: libxc5 (>= 4.2.1-1)
- Library of Exchange-Correlation Functionals
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.8)
- dep: python3 (>= 3.7~)
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- dep: python3-ase (>= 3.17.0)
- Atomic Simulation Environment (Python 3)
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- dep: python3-numpy (>= 1:1.16.0~rc1)
- Fast array facility to the Python 3 language
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- dep: python3-numpy-abi9
- 本虛擬套件由這些套件填實： python3-numpy
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- rec: python3-scipy
- scientific tools for Python 3