NWChem 1.2.0

pts/nwchem-1.2.0 - 16 November 2024 - Update against NWChem 7.2.3 to fix building on newer compilers/distros.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.5-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-srconly.2024-08-27.tar.bz2</URL>
      <MD5>44a5032626805b670c6ebc3f3604c3f9</MD5>
      <SHA256>8cb4ec065215bc0316d8e01f67f1674a572f7d0f565c52e4a327975c04ddb6eb</SHA256>
      <FileName>nwchem-7.2.3-release.revision-d690e065-srconly.2024-08-27.tar.bz2</FileName>
      <FileSize>77069641</FileSize>
    </Package>
    <Package>
      <URL>http://www.phoronix-test-suite.com/benchmark-files/Input_c240_pbe0.nw</URL>
      <MD5>735d8f56573fc0e4de1136a70e1d183d</MD5>
      <SHA256>ea83a5d0aae60660463f7ba83f8cb19ce45a4f46859b9233ba2fb2851fb4a523</SHA256>
      <FileName>Input_c240_pbe0.nw</FileName>
      <FileSize>10834</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh
tar -xf nwchem-7.2.3-release.revision-d690e065-srconly.2024-08-27.tar.bz2
cd nwchem-7.2.3/src/
echo "NWCHEM_LONG_PATHS = Y" >> config/makefile.h
NWCHEM_TOP=$HOME/nwchem-7.2.3 BLAS_SIZE=8 NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX64 USE_MPI=y BLASOPT="-lopenblas -lpthread -lrt" LAPACK_LIB="-llapack" NWCHEM_MODULES="all" make -j $NUM_CPU_CORES
echo $? > ~/install-exit-status
cd ~
cat>nwchem<<EOT
#!/bin/sh
export OMP_NUM_THREADS=1
mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES \$HOME/nwchem-7.2.3/bin/LINUX64/nwchem \$HOME/\$1 > \$LOG_FILE 2>&1
echo \$? > ~/test-exit-status
EOT
chmod +x nwchem

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.5-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate> Total times  cpu:     9772.1s     wall:    #_RESULT_#</OutputTemplate>
    <LineHint>Total times</LineHint>
    <StripFromResult>s</StripFromResult>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.5-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>NWChem</Title>
    <AppVersion>7.2.3</AppVersion>
    <Description>NWChem is an open-source high performance computational chemistry package. Per NWChem's documentation, "NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters."</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>1</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.2.0</Version>
    <SupportedPlatforms>Linux</SupportedPlatforms>
    <SoftwareType>Scientific</SoftwareType>
    <TestType>Processor</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <ExternalDependencies>build-utilities, openmpi-development, fortran-compiler, blas-development, lapack-development, atlas-development, tcl</ExternalDependencies>
    <EnvironmentSize>1100</EnvironmentSize>
    <ProjectURL>https://nwchemgit.github.io/</ProjectURL>
    <InternalTags>SMP, MPI</InternalTags>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
  <TestSettings>
    <Option>
      <DisplayName>Input</DisplayName>
      <Identifier>input</Identifier>
      <Menu>
        <Entry>
          <Name>C240 Buckyball</Name>
          <Value>Input_c240_pbe0.nw</Value>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>