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The Molecular Dynamics teaching code.
This project forked from tum-i5/molsim
The Molecular Dynamics teaching code.
The code frame in its current state is not very suitable as a base for building up
a molecular dynamics simulator. Refactor it, especially concerning the following
issues:
Don't initialize PaticleContainer with a hardcoded value
"This constructor does more than allocating memory. It already creates capacity number of particles. If you only want to allocate memory, std::vector<>.reserve() would be the method to call" ParticleContainer.h
Readme | good |
---|---|
Doxygen | ok- The documentation could be slightly more complete on ParticleContainer / PairIterator |
git | ok |
Slides | ok |
Report | ok |
Video | okYou can use Paraview’s export functionalities to export videos directly. |
Build Instructions | A bit unconventional / too specific |
Force Calculation | ok+ Nice that you are using Newton’s third law already! |
Input | ok |
Cmake (doc_doxygen) | - Missing optionality for Doxygen |
Code Structure | - global variables,- A few minor things (see PR review) |
Misc | - You should calculate forces once before the simulation loop starts - else your first updates on positions and velocities use and old Force of 0 |
Eingabe-Sonne läuft nicht mehr (keine xml file dafür)
I'm not so sure how I feel about the build instructions. They are not wrong, but very specific.
For example, these environment variables make everything sound more complicated than it is. I would just go with an example build folder called build.
Also, for the cmake command, I would just say cmake instead of specifying the full path, since this would not work if CMake is installed in a different place. Then -S $(pwd) is not really needed when you already say that this command should be executed in the root folder. And -DCMAKE_EXPORT_COMPILE_COMMANDS=ON is only needed for the clang-tidy analysis I believe.
Create a custom CMake variable such that the user can disable the doxygen setup and still run your main program even when doxygen is not installed on their system.
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