QMCPACK 1.0.3

pts/qmcpack-1.0.3 - 19 October 2019 - Add --allow-run-as-root

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v9.2.0m1-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/QMCPACK/qmcpack/archive/v3.8.0.tar.gz</URL>
      <MD5>67602611fd7e6f92b2ab47e88bbf1cf5</MD5>
      <SHA256>a1abd9be2236e6e9c89bb3406431b2001e144376f5c5e70387f9aaffb0540d8d</SHA256>
      <FileName>qmcpack-3.8.0.tar.gz</FileName>
      <FileSize>99183459</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

tar -xvf qmcpack-3.8.0.tar.gz
cd qmcpack-3.8.0/build/
cmake ..

# Run make twice as seems to hit errors on first build but completes fine on second time
make -j $NUM_CPU_CORES
make -j $NUM_CPU_CORES
echo $? > ~/install-exit-status
cd ~/

cat>qmcpack<<EOT
#!/bin/sh
cd qmcpack-3.8.0/build/examples/molecules/H2O/example_H2O-1-1
mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES ~/qmcpack-3.8.0/build/bin/qmcpack simple-H2O.xml > \$LOG_FILE 2>&1
echo \$? > ~/test-exit-status
EOT
chmod +x qmcpack

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v9.2.0m1-->
<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 v9.2.0m1-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>QMCPACK</Title>
    <AppVersion>3.8</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.</Description>
    <ResultScale>Total Execution Time - Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>1</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.0.3</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, lapack-development</ExternalDependencies>
    <EnvironmentSize>1200</EnvironmentSize>
    <ProjectURL>http://qmcpack.org/</ProjectURL>
    <InternalTags>SMP, MPI</InternalTags>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
</PhoronixTestSuite>