build:reqpkgs
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build:reqpkgs [2020/08/10 12:13] – [Required Packages] Xavier Gonze | build:reqpkgs [2020/08/10 20:31] – [Fast Fourier Transforms] Xavier Gonze | ||
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- | ===== Required Packages ===== | + | ====== Required Packages |
The following packages are either mandatory dependencies or strongly recommended external libraries, without which some important functionalities of abinit will not function | The following packages are either mandatory dependencies or strongly recommended external libraries, without which some important functionalities of abinit will not function | ||
- | ==== Linear Algebra ==== | + | ===== Linear Algebra |
Abinit will work only if linear algebra libraries are present on the computer. Only 2 linear algebra components are mandatory: | Abinit will work only if linear algebra libraries are present on the computer. Only 2 linear algebra components are mandatory: | ||
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On many high performance computers, you will have access to optimized libraries (mkl, ESSL, ACML, OpenBLAS, | On many high performance computers, you will have access to optimized libraries (mkl, ESSL, ACML, OpenBLAS, | ||
- | ==== Fast Fourier Transforms ==== | + | ===== Fast Fourier Transforms |
Abinit has an internal FFT library made by Stefan Goedecker in the 1990s, which he then cleverly parallelized in the 2000s.\\ This is the default, but not the fastest FFT library abinit has access to. You want to link to external recent optimized versions. | Abinit has an internal FFT library made by Stefan Goedecker in the 1990s, which he then cleverly parallelized in the 2000s.\\ This is the default, but not the fastest FFT library abinit has access to. You want to link to external recent optimized versions. | ||
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You can download LibXC from its [[https:// | You can download LibXC from its [[https:// | ||
- | Our [[build: | + | [TO BE SUPPRESSED, see Fallbacks]. |
===== NetCDF / NetCDF_Fortran / HDF5 ===== | ===== NetCDF / NetCDF_Fortran / HDF5 ===== | ||
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You can download HDF5 from its [[https:// | You can download HDF5 from its [[https:// | ||
- | Our [[build: | + | [TO BE SUPPRESSED, see Fallbacks]. |
build/reqpkgs.txt · Last modified: 2020/08/10 20:32 by Xavier Gonze