GPAW 1.2.0

pts/gpaw-1.2.0 - 18 June 2023 - Update against latest GPAW upstream.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.4-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://pypi.org/packages/source/g/gpaw/gpaw-23.6.0.tar.gz</URL>
      <MD5>90e885902c78ad647f0ed95574dbda92</MD5>
      <SHA256>cceb2bbec137e756c975507a3da6720d72562b214aaf27867972a119bc45a4fa</SHA256>
      <FileName>gpaw-23.6.0.tar.gz</FileName>
      <FileSize>1802719</FileSize>
    </Package>
    <Package>
      <URL>https://github.com/mlouhivu/gpaw-benchmarks/archive/5786f2f09f35a01e938323eb0fe32490e0763aef.zip</URL>
      <MD5>012ce85047b16e5c22436e93837337d9</MD5>
      <SHA256>a9db35df3bcf5aad1a1f1e471a7e5f155f75a5099031ccd2ae3ea1180a5f11b3</SHA256>
      <FileName>gpaw-benchmarks-5786f2f09f35a01e938323eb0fe32490e0763aef.zip</FileName>
      <FileSize>12810</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh
tar -xf gpaw-23.6.0.tar.gz
cd gpaw-23.6.0
pip3 install --user .
echo $? > ~/install-exit-status
~/.local/bin/gpaw install-data $HOME/gpaw-data --register
cd ~
unzip -o gpaw-benchmarks-5786f2f09f35a01e938323eb0fe32490e0763aef.zip
cat>gpaw<<EOT
#!/bin/sh
cd gpaw-benchmarks-5786f2f09f35a01e938323eb0fe32490e0763aef/\$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 v10.8.4-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate>Total:                                       #_RESULT_# 100.0%</OutputTemplate>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.4-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>GPAW</Title>
    <AppVersion>23.6</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>1.2.0</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>