GPAW 1.1.0

pts/gpaw-1.1.0 - 18 January 2022 - Update against GPAW 22.1 upstream.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.0-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://pypi.org/packages/source/g/gpaw/gpaw-22.1.0.tar.gz</URL>
      <MD5>d5e3bf69b5866fcfb8ded0f2b8a78245</MD5>
      <SHA256>2d2509e9e4b23205f5576ddfd1b0e9d9ac8cea1cf80ae1216af29513bd3cc42a</SHA256>
      <FileName>gpaw-22.1.0.tar.gz</FileName>
      <FileSize>1625694</FileSize>
    </Package>
    <Package>
      <URL>http://www.phoronix-test-suite.com/benchmark-files/gpaw-benchmarks-20180130.tar.xz</URL>
      <MD5>366149f25d11df2029a27b995ae91080</MD5>
      <SHA256>1721ad0aed4a92204a666c129f52b8e8fb388e9ea2937186f2a87e950e5b7987</SHA256>
      <FileName>gpaw-benchmarks-20180130.tar.xz</FileName>
      <FileSize>57728</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

tar -xf gpaw-22.1.0.tar.gz
cd gpaw-22.1.0
pip3 install --user .
echo $? > ~/install-exit-status
~/.local/bin/gpaw install-data $HOME/gpaw-data --register

cd ~
tar -xf gpaw-benchmarks-20180130.tar.xz

cat>gpaw<<EOT
#!/bin/sh
cd gpaw-benchmarks/\$1/
rm -f output.txt
export OMP_NUM_THREADS=1
mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES python3 input.py > \$LOG_FILE 2>&1
echo \$? > ~/test-exit-status
cat output.txt >> \$LOG_FILE
EOT
chmod +x gpaw

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.0-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate>Total:                                       #_RESULT_# 100.0%</OutputTemplate>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.0-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>GPAW</Title>
    <AppVersion>22.1</AppVersion>
    <Description>GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE).</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>3</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.1.0</Version>
    <SupportedPlatforms>Linux</SupportedPlatforms>
    <SoftwareType>Scientific</SoftwareType>
    <TestType>System</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <ExternalDependencies>openmpi-development, fftw3-development, cmake, build-utilities, python-numpy, python, python-scipy, blas-development</ExternalDependencies>
    <EnvironmentSize>500</EnvironmentSize>
    <ProjectURL>https://wiki.fysik.dtu.dk/gpaw/index.html</ProjectURL>
    <RepositoryURL>https://gitlab.com/gpaw/gpaw</RepositoryURL>
    <Maintainer>Michael Larabel</Maintainer>
    <SystemDependencies>xc.h</SystemDependencies>
  </TestProfile>
  <TestSettings>
    <Option>
      <DisplayName>Input</DisplayName>
      <Identifier>run-input</Identifier>
      <Menu>
        <Entry>
          <Name>Carbon Nanotube</Name>
          <Value>carbon-nanotube</Value>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>