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Merge pull request QMCPACK#5551 from prckent/ubuntudocs
Update Ubuntu installation docs
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docs/installation.rst

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@@ -661,28 +661,29 @@ Installing on Ubuntu Linux or other apt-get--based distributions
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The following is designed to obtain a working QMCPACK build on, for example, a
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student laptop, starting from a basic Linux installation with none of
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the developer tools installed. Fortunately, all the required packages
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are available in the default repositories making for a quick
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installation. Note that for convenience we use a generic BLAS. For
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production, a platform-optimized BLAS should be used.
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student laptop, starting from a basic Linux installation with none of the
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developer tools installed. Fortunately, all the required packages are available
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in the default repositories making for a quick installation. Note that for
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convenience we use a generic BLAS. A vendor-optimized BLAS is usually faster.
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::
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sudo apt-get install cmake g++ openmpi-bin libopenmpi-dev libboost-dev
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sudo apt-get install libatlas-base-dev liblapack-dev libhdf5-dev libxml2-dev fftw3-dev
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export CXX=mpiCC
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sudo apt-get install libopenblas-openmp-dev libhdf5-dev libxml2-dev libfftw3-dev
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# For qmca and other python-based analysis tools tools:
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sudo apt-get install python3-numpy python3-scipy python3-h5py python3-matplotlib
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cd build
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cmake ..
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make -j 8
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cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpiCC ..
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make -j 8 # Adjust to available core count
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ls -l bin/qmcpack
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For qmca and other tools to function, we install some Python libraries:
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We recommend running the deterministic test set. Since by default OpenMPI will not
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allow processes to use more than the available number of cores, set `export OMPI_MCA_rmaps_base_oversubscribe=true`:
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::
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sudo apt-get install python-numpy python-matplotlib
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export OMPI_MCA_rmaps_base_oversubscribe=true
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time ctest -j 16 -L deterministic --output-on-failure
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Installing on CentOS Linux or other yum-based distributions
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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