A computation engine for simulating experiments with cold and ultracold atoms and molecules.
Visual Studio 2017 or 2019 (on Windows) is recommended, molecool is currently untested on other development environments.
Currently, the external dependences include the Intel MKL and Boost libraries. Everything else you will need to get up and running is included in the repository, either as part of the source code or as a git submodule.
You can clone the repository to a local destination using git, making sure to do a recursive clone to fetch all of the submodules:
git clone --recursive https://github.com/ColdMatter/molecool.git
Before working with the codebase, you must install the aforementioned external dependencies and define a few environment variables so that molecool knows where to find them on your local machine. The required environmental variables are MKLROOT and BOOSTROOT. For example, on my machine these environmental variables evaluate to C:\Program Files (x86)\IntelSWTools\compilers_and_libraries_2020.1.216\windows\ and C:\Boost\Boost_1_73_0\. You can either set these yourself manually or edit and run the scripts/win_setup_env_vars.bat batch file. Despite being linked statically, in order to use openmp the MKL libraries require the presence of libiomp5md.dll to run the resulting simulation executable. You can make this file visible to the executable during runtime by adding the containing folder (in this example, C:\Program Files (x86)\IntelSWTools\compilers_and_libraries_2020.1.216\windows\redist\intel64_win\compiler\) to the system path.
Once the external dependencies are installed (and built, in the case of Boost), and the environment variables set, you are ready to create your project files. In order to support platforms other than Windows in the future, and to avoid inexorably tying the project to Visual Studio, molecool uses premake as a build system. For now, to generate your Visual Studio project and solution files, run the scripts/win_premake_generate_project.bat batch file.
The plan for molecool is to build a easy to use, fast, general purpose simulation engine for simulating many of the experiments around the world using cold and ultracold atoms and molecules. These experiments include molecular beams, guides, slowing techniques using electric or magnetic fields, conservative traps, magneto-optical traps, Doppler and sub-Doppler cooling, and much more.
- Fast, highly parallelized, particle trajectory simulations
- Simulation of atomic and molecular quantum state populations in the presence of electromagnetic fields, including semi-classical rate equations and fully quantum mechanical optical Bloch equations
- Support for Windows, Mac, and Linux, including clusters
- Fully scripted behavior, allowing for rapid development and optimization