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Quantum ESPRESSO 1.1.0
pts/qe-1.1.0
- 23 July 2021 -
Update against Quantum Espress 6.8 upstream new release.
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/ 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>1.1.0</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>