dominik-weinzierl / molsim Goto Github PK

Description

Increase test coverage

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Pass parameters via command line

• t_end and delta_t

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Currently we create too much new Vector elements per calculation. This needs to be reduced

• Add global operators and rethink calculation structure

• Remove outdated gcc
• Update workflow

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Create vtk files into separate folder instead of into the same folder

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Replace std::list with std::vector (e.g. in Particle/ParticleContainer)

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Setup CI workflow for

• tests
• builds
• gcc (warnings)
• clang (warnings)

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Add a CMake module with a custom CMake target for invoking Doxygen. Required features are:

• Create the documentation by calling make doc_doxygen.
• Exclude the Doxygen target from the all / default target.
• An CMake Option to disable creating the Doxygen target.

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Think about how to make this application for user friendly

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Update and add missing comments

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Enable binary VTK output

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Add project and worksheet readme to fulfill requirements

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Compare Clang and GCC warnings
-> ToDo after code changes

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Add missing entries in .gitignore.

• Doxygen outputs
• Build files
• ...

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Update the project description.

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Test out of source builds of all components (e.g. add CI)

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Provide write iteration as argument

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Encapsulate the molecules into a class ParticleContainer. Required functionality:

• Iterate over particles
• Iterate over particle pairs

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Upload videos of simulation to project (e.g. assets/simulations/..)

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Currently our simulation shows multiple arrows per particle. This can be reduced to one force arrow per particle
-> ParaView

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We could think about namespaces e.g.

• namespace for Parser -> Parser::BasicArgumentParser, Parser::ParserStatus
• namespace for Physics -> Physics::Gravitation, ...

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Disable in source build

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• The directory libxsd/xsd has to be on the include path
• We have to link against the Xerces XML Parser (flag -lxerces-c)

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Avoid blocking spdloger

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Rethink structure of ArgumentParser to make it more modular :)

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Check weather we can provide const reference or not (e.g. Writer, ...)

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Rethink data structures: e.g. storage of particles

• copies vs references
• list vs vectors vs arrays

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Our ArgumentParser needs to be refactored :D

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Update README:

• Link to original project
• Explain intention of this project
• Explain branch naming

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Check correct usage of "Rule of Three"

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Update the project name in CMakeLists.txt to PSEMolDyn_GroupX where X is our group number.

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Improve commandline output

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Implement suggestions from cppchecker

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• We should create slides for sheet 1 :)
• Think about possible questions

https://latex.tum.de/4256452997byvjkzhvyxdk

Description

Implement the missing force calculations in the template

• add spdlog to the CMake project
• replace all couts with spdlog where sensible
• chose appropriate log levels
• discuss formatting&coloring
• explore options for asynchronus logging, sinks etc

Description

Setup test structure and add tests