QMCPACK 1.8.0

pts/qmcpack-1.8.0 - 06 February 2025 - Update against QMCPACK 4.0 upstream.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.5-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/QMCPACK/qmcpack/archive/refs/tags/v4.0.0.tar.gz</URL>
      <MD5>e998d77be0a1c7e5a74ea2119460cf4a</MD5>
      <SHA256>26dd4276fb8442d241e437a79ec4b6d7d11507b0f9f1e3c4708660c74690b6ea</SHA256>
      <FileName>qmcpack-4.0.0.tar.gz</FileName>
      <FileSize>122843366</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh
tar -xf qmcpack-4.0.0.tar.gz
cd qmcpack-4.0.0/build/
ADD_TO_CMAKE=""
if [ -x /usr/bin/python3 ]
then
	ADD_TO_CMAKE="$ADD_TO_CMAKE -DPython3_EXECUTABLE=/usr/bin/python3"
elif [ -x /usr/bin/python ]
then
	ADD_TO_CMAKE="$ADD_TO_CMAKE -DPython3_EXECUTABLE=/usr/bin/python"
fi
cmake .. -DCMAKE_BUILD_TYPE=Release $ADD_TO_CMAKE
if [ "$OS_TYPE" = "BSD" ]
then
	gmake -j $NUM_CPU_CORES
else
	make -j $NUM_CPU_CORES
fi
echo $? > ~/install-exit-status
cd ~/
cat>qmcpack<<EOT
#!/bin/sh
cd qmcpack-4.0.0/\$1
OMP_NUM_THREADS=1 mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES ~/qmcpack-4.0.0/build/bin/qmcpack \$2 > \$LOG_FILE 2>&1
echo \$? > ~/test-exit-status
EOT
chmod +x qmcpack

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.5-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate>Total Execution time = #_RESULT_# secs</OutputTemplate>
    <LineHint>Total Execution time</LineHint>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.5-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>QMCPACK</Title>
    <AppVersion>4.0</AppVersion>
    <Description>QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code making use of MPI for this benchmark of the H20 example code. QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids. QMCPACK is supported by the U.S. Department of Energy.</Description>
    <ResultScale>Total Execution Time - Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>3</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.8.0</Version>
    <SupportedPlatforms>Linux, BSD</SupportedPlatforms>
    <SoftwareType>Scientific</SoftwareType>
    <TestType>Processor</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <ExternalDependencies>openmpi-development, fftw3-development, build-utilities, boost-development, cmake, hdf5, libxml2, blas-development, lapack-development, python</ExternalDependencies>
    <EnvironmentSize>1200</EnvironmentSize>
    <ProjectURL>https://qmcpack.org/</ProjectURL>
    <RepositoryURL>https://github.com/QMCPACK/qmcpack</RepositoryURL>
    <InternalTags>SMP, MPI</InternalTags>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
  <TestSettings>
    <Option>
      <DisplayName>Input</DisplayName>
      <Identifier>input</Identifier>
      <Menu>
        <Entry>
          <Name>Li2_STO_ae</Name>
          <Value>tests/molecules/Li2_STO_ae Li2.STO.long.in.xml</Value>
          <Message>Scales the best with high core count CPUs...</Message>
        </Entry>
        <Entry>
          <Name>FeCO6_b3lyp_gms</Name>
          <Value>tests/molecules/FeCO6_b3lyp_gms vmc_long_noj.in.xml</Value>
        </Entry>
        <Entry>
          <Name>O_ae_pyscf_UHF</Name>
          <Value>tests/molecules/O_ae_pyscf_UHF vmc_long_noj.in.xml</Value>
        </Entry>
        <Entry>
          <Name>LiH_ae_MSD</Name>
          <Value>tests/molecules/LiH_ae_MSD vmc_long_opt_CI.in.xml</Value>
        </Entry>
        <Entry>
          <Name>H4_ae</Name>
          <Value>tests/molecules/H4_ae optm-linear-linemin.xml</Value>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>