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Alfredo Correa edited this page Oct 23, 2023 · 12 revisions
git clone git@github.com:correaa/qmcpack.git
cd qmcpack

Synchronize with upstream QMCPACK

git remote add upstream git@github.com:QMCPACK/qmcpack.git
git fetch upstream
git reset --hard upstream/develop
git push  # may need token (instead of password)

(one for Fedora)

sudo dnf install libxml2-devel

(once)

apt-get -qq update && apt-get -qq install --no-install-recommends -y libblas-dev liblapack-dev libfftw3-dev libboost-serialization-dev libopenmpi-dev gfortran g++ cmake make git ca-certificates   numdiff  python3 python3-numpy python3-h5py python3-mpi4py python3-scipy libxml2-dev libhdf5-dev
git clone https://github.com/QMCPACK/qmcpack.git
cd qmcpack
cd build

cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DBUILD_AFQMC=1 -DQMC_CXX_STANDARD=17 -DENABLE_CUDA=1 -DCMAKE_CUDA_HOST_COMPILER=g++-9 -DQMC_MIXED_PRECISION=1 -DCMAKE_BUILD_TYPE=Debug -DCMAKE_CXX_FLAGS="-Werror" -DMPIEXEC_PREFLAGS="--allow-run-as-root;--bind-to;none" -DCMAKE_CUDA_ARCHITECTURES=61
make ppconvert afqmc test_afqmc_matrix test_afqmc_numerics test_afqmc_slaterdeterminantoperations test_afqmc_walkers test_afqmc_hamiltonians test_afqmc_hamiltonian_operations test_afqmc_phmsd test_afqmc_wfn_factory test_afqmc_prop_factory test_afqmc_estimators qmc-afqmc-performance
ctest -R ppconvert --output-on-failure
ctest -R afqmc     --output-on-failure
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