Quantum ESPRESSO 1.2.0

pts/qe-1.2.0 - 29 July 2021 - Set OMP_NUM_THREADS to CPU_THREADS_PER_CORE to avoid possibly over burdening the system.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.4.0-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/QEF/q-e/releases/download/qe-6.8/qe-6.8-ReleasePack.tgz</URL>
      <MD5>8dedc16827bb9ff651a75a5789adc800</MD5>
      <SHA256>fc9b8141705d31db30f6cfe61d4e49867c7c3b04a59533eb7f90301fa8bd50ce</SHA256>
      <FileName>qe-6.8-ReleasePack.tgz</FileName>
      <FileSize>81488688</FileSize>
    </Package>
    <Package>
      <URL>http://www.phoronix-test-suite.com/benchmark-files/AUSURF112-14Oct2019.tar.xz</URL>
      <MD5>d85a722c6bb5d45c0e476cea87ca6367</MD5>
      <SHA256>4a31304079d4a049a2a7008f6a55669a33f1738798a20ffe1a9f55b5ff91978f</SHA256>
      <FileName>AUSURF112-14Oct2019.tar.xz</FileName>
      <FileSize>79988</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

tar -xf qe-6.8-ReleasePack.tgz
tar -xf AUSURF112-14Oct2019.tar.xz
cd qe-6.8
./configure
make pw -j $NUM_CPU_CORES
echo $? > ~/install-exit-status

cd ~/

cat>qe<<EOT
#!/bin/sh
cd AUSURF112/
OMP_NUM_THREADS=\$CPU_THREADS_PER_CORE mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES ../qe-6.8/bin/pw.x -inp ausurf.in > \$LOG_FILE 2>&1
sed -i 's/h /h/g' \$LOG_FILE
sed -i 's/m /m/g' \$LOG_FILE
sed -i 's/mWALL/m WALL/g' \$LOG_FILE
# The sed is needed otherwise soemtimes result output is "20m 8.66s"
EOT
chmod +x qe

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.4.0-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate>     PWSCF        :      1h21mCPU  #_RESULT_# WALL</OutputTemplate>
    <LineHint>PWSCF</LineHint>
    <ResultBeforeString>WALL</ResultBeforeString>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.4.0-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>Quantum ESPRESSO</Title>
    <AppVersion>6.8</AppVersion>
    <Description>Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>3</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.2.0</Version>
    <SupportedPlatforms>Linux</SupportedPlatforms>
    <SoftwareType>Scientific</SoftwareType>
    <TestType>Processor</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <ExternalDependencies>fortran-compiler, blas-development, lapack-development, openmpi-development, fftw3-development, build-utilities</ExternalDependencies>
    <EnvironmentSize>2555</EnvironmentSize>
    <ProjectURL>http://www.quantum-espresso.org/</ProjectURL>
    <RepositoryURL>https://github.com/QEF/q-e/</RepositoryURL>
    <RequiresCoreVersionMin>10201</RequiresCoreVersionMin>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
  <TestSettings>
    <Option>
      <DisplayName>Input</DisplayName>
      <Identifier>input</Identifier>
      <Menu>
        <Entry>
          <Name>AUSURF112</Name>
          <Value>ausurf.in</Value>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>