/Alex_Jan_Johannes_Mol_Sim

The Molecular Dynamics repository of Group F (Group Members: Alex Hocks, Johannes Riemenschneider and Jan Hampe))

Primary LanguageC++

MolSim

TUM PSE Molecular Dynamics project by Jan Hampe, Alex Hocks, and Johannes Riemenschneider

Build

Required tool installation

Install xerces-c: sudo apt install libxerces-c-dev

Install gcc: sudo apt install gcc (at least version 11 is required)

Install cmake: sudo apt install cmake

Install make: sudo apt install make

Compilation and Build

Create build directory: mkdir build

Change directory into build folder: cd build

Run cmake: cmake .. -B .

Run make: make

Build Doxygen Documentation

Build with: cmake .. -B .

Create Doxygen Documentation: make doc_doxygen

Disable creating Doxygen target: cmake -DBUILD_DOC=OFF .. -B .

Execution

Run simulation with <input-file>: ./MolSim <input-file> [-et <end-time>] [-dt <timeslice length>]

Tests

If this is the first time building the tests, then the doctest repo has to be cloned. This will be done automatically by make. To do this, follow the regular build instructions.

After this the tests can be built (also in the build directory) by calling: make test

To enable the DEBUG flag, use: make CXX_FLAGS+="-DDEBUG -std=c++20" test

Presentation

The presentation (and the corresponding .tex-files) can be found at presentation/200805_TUM_LaTex-Vorlagenpaket/Week1_Presentation.pdf