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- C++ compiler, supporting C++11. You can use [Intel® C++ compiler](https://software.intel.com/enus/c-compilers) or [GCC](https://gcc.gnu.org/).
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-MPI compiler. The recommended version are [Intel MPI](https://software.intel.com/enus/mpi-library) or [MPICH](https://www.mpich.org/).
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-Fortran compiler for building `BLAS`, `LAPACK` and `ScaLAPACK`. You can use[Intel® Fortran Compiler](https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html)[GFortran](https://gcc.gnu.org/fortran/).
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-[BLAS](http://www.netlib.org/blas/). You can use [OpenBLAS](https://www.openblas.net/).
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-[LAPACK](http://www.netlib.org/lapack/).
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-[ScaLAPACK](http://www.netlib.org/scalapack/).
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-[FFTW](http://www.fftw.org/).
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-[ELPA](https://elpa.mpcdf.mpg.de/).
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-[CEREAL](https://uscilab.github.io/cereal/).
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Alternatively, you can choose [Intel® oneAPI toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/commercial-base-hpc.html) (former Parallel Studio) as toolchain. The [Intel® oneAPI Base Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#base-kit) contains Intel® oneAPI Math Kernel Library (aka `MKL`), replacing `FFTW3, LAPACK,` and `ScaLAPACK`. The [Intel® oneAPI HPC Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#hpc-kit) contains Intel® MPI Library, and C++ compiler(including MPI compiler). Please noted that building `elpa` with a different MPI library may cause conflict between MPI libraries.
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If you use Intel toolchain, don't forget to [set environment variables](https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-render-linux/top/configure-your-system.html) before you start! `cmake` will use Intel MKL if the environment variable `MKLROOT` is set.
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Alternatively, you can choose [Intel® oneAPI toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/commercial-base-hpc.html) (former Parallel Studio) as toolchain. The [Intel® oneAPI Base Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#base-kit) contains Intel® oneAPI Math Kernel Library (aka `MKL`), including `BLAS`, `LAPACK`, `ScaLAPACK` and `FFTW3`, - this means that no Fortran compiler required anymore. The [Intel® oneAPI HPC Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#hpc-kit) contains Intel® MPI Library, and C++ compiler(including MPI compiler). Please noted that building `elpa` with a different MPI library may cause conflict between MPI libraries. Don't forget to [set environment variables](https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-render-linux/top/configure-your-system.html) before you start! `cmake` will use Intel MKL if the environment variable `MKLROOT` is set.
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If you have trouble building requirements, our Dockerfiles in root path offer a reference, or read the section below to use a pre-built container.
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[back to top](#download-and-install)
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### Container Deployment
@@ -87,9 +86,10 @@ We also support [gitpod](https://www.gitpod.io/) to offer an ready-to-use online
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### Build and install ABACUS with CMake
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We recommend building ABACUS with `cmake` to avoid dependency issues. `Makefile` is deprecated.
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#### Configure
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We recommend building ABACUS with `cmake` to avoid dependency issues.
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ABACUS requires a minimum `cmake` version of `3.18`. Check the version of `cmake` on your machine with:
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