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Adding xml parsing for particles #274

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Adding xml parsing for particles #274

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@JamesEdgeley JamesEdgeley commented Dec 12, 2024

Description

Desirable to have flexible particle spec and other particle parameters for coupling to reactions

Fixes # (issue)
All particle input to solver to be specified in solver config e.g.:

<NEKTAR>
    <PARTICLES>
        <INFO>
            <I PROPERTY="PARTTYPE" VALUE="ReactionSystem"/>
        </INFO>
        <PARAMETERS>
            <P> particle_output_freq = 1</P>
        </PARAMETERS>
        <SPECIES>
            <S ID="0" NAME="Ar">
                <P PROPERTY="Mass" VALUE="1.0"/>
                <P PROPERTY="Charge" VALUE="1.0"/>
                <P PROPERTY="Number" VALUE="1000"/>
        </SPECIES>
    </PARTICLES>
</NEKTAR>

Particle systems to piggy-back Nektar++ factory creation method to allow initialisation of particle_group to be delayed until after list of species and reactions is known.

Type of change

Please delete options that are not relevant.

  • Bug fix (non-breaking change)
  • New feature (non-breaking change which adds functionality)
  • API change (breaks downstream workflows and requires major semver bump)
  • Requires documentation updates

Testing

Please describe the tests that you ran to verify your changes and provide instructions for reproducibility. Please also list any relevant details for your test configuration.

  • Test Foo in /test/path/to/file_for_test_Foo.cpp
  • Description of test Foo
  • Test Bar in /test/path/to/file_for_test_Bar.cpp
  • Description of test Bar

Test Configuration:

  • OS:
  • SYCL implementation:
  • MPI details:
  • Hardware:

Checklist:

  • I have added tests that prove my fix is effective or that my feature works
  • New and existing unit tests pass locally with my changes
  • Any new dependencies are automatically built for users via cmake
  • I have used understandable variable names
  • I have run clang-format against my *.hpp and *.cpp changes
  • I have run cmake-format against my changes to CMakeLists.txt
  • I have run black against changes to *.py
  • I have made corresponding changes to the documentation
  • I have performed a self-review of my own code
  • I have commented my code, particularly in hard-to-understand areas
  • My changes generate no new warnings

@JamesEdgeley JamesEdgeley added the work in progess Draft PR - not to merge! label Dec 12, 2024
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