QMCPACK 1.4.0

pts/qmcpack-1.4.0 - 18 January 2022 - Update against qmcpack 3.12 upstream... Fixes build issue on Ubuntu 22.04. Unfortunately still would like some better realistic input file for testing, any contributions welcome...

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.0-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/QMCPACK/qmcpack/archive/refs/tags/v3.12.0.tar.gz</URL>
      <MD5>4140b967c77c1ff5028a465e7eb6f2d4</MD5>
      <SHA256>6da5bfdaa8582c308073b189659cc2734496e5b789b6f0b798bcf0066510d062</SHA256>
      <FileName>qmcpack-3.12.0.tar.gz</FileName>
      <FileSize>114581495</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

tar -xf qmcpack-3.12.0.tar.gz
cd qmcpack-3.12.0/build/
cmake .. -DCMAKE_BUILD_TYPE=Release

# Run make twice as seems to hit errors on first build but completes fine on second time
if [ "$OS_TYPE" = "BSD" ]
then
	gmake -j $NUM_CPU_CORES
	gmake -j $NUM_CPU_CORES
else
	make -j $NUM_CPU_CORES
	make -j $NUM_CPU_CORES
fi
echo $? > ~/install-exit-status
cd ~/

cat>qmcpack<<EOT
#!/bin/sh
cd qmcpack-3.12.0/build/examples/molecules/\$1
OMP_NUM_THREADS=1 mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES ~/qmcpack-3.12.0/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 v10.8.0-->
<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 v10.8.0-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>QMCPACK</Title>
    <AppVersion>3.12</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>1.4.0</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</ExternalDependencies>
    <EnvironmentSize>1200</EnvironmentSize>
    <ProjectURL>http://qmcpack.org/</ProjectURL>
    <InternalTags>SMP, MPI</InternalTags>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
  <TestSettings>
    <Option>
      <DisplayName>Input</DisplayName>
      <Identifier>input</Identifier>
      <Menu>
        <Entry>
          <Name>simple-H2O</Name>
          <Value>H2O/example_H2O-1-1 simple-H2O.xml</Value>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>