Random And Maximal PACKing PACKage - the software for simulating particle systems using different flavors of Monte Carlo sampling. Currently, it features, among others, full isobaric-isotension relaxation in a triclinic box, many types of particle moves, hard walls and elimination of overlaps. Both hard and soft interaction potentials are supported. More extensions, including the Torquato-Jiao MRJ scheme, are coming in the future. The package also provides data analysis tools - for example, it can compute observables such as nematic and smectic order as well as more complex ones including correlation functions and density histograms. It all can be done both at the simulation time and afterwards using recorded trajectories.

It operates as a single compiled binary with various modes. Additionally, it will be distributed as a C++ static-linked library (later also with Python bindings) in the near future.

Quickstart

Each release of RAMPACK contains:

• source core (Linux / macOS / Windows)
• standalone static-linked rampack binary (Linux)
• DEB/RPM packages with static-linked rampack binary and autocompletion scripts (Linux)

The compiled binary (standalone/DEB/RPM) is ready to be used out of the box (Linux only). However, it is recommended to compile it from source to fully utilize native CPU optimizations. See Installation for the details. bash and zsh autocompletion scripts are bundled. They are installed automatically when compiled from source and are included in DEB/RPM packages.

We provided a few sample input files in the sample_inputs folder. They can be used to verify that the software is working correctly and are good learning materials. For example,

rampack casino -i integration.pyon

will simulate all three phases of hard balls: gas, liquid and crystal and will output many data files, including trajectories (RAMTRJ, XYZ), final system snapshots (RAMSNAP, XYZ, Wolfram), observable snapshots and ensemble averages. All types of output are documented in Output formats.

Operation modes

The general execution syntax is as follows:

rampack [mode] (mode-specific arguments and options)

The first argument is operation mode. The following modes are available:

• casino - Monte Carlo sampling facility
• preview - preview of the initial configuration and input file info
• shape-preview - information and preview for shapes
• trajectory - operations on recorded simulation trajectories

A general built-in help is available under rampack --help. Mode-specific guides can be displayed using rampack [mode] --help. rampack --version shows a current version. In-detail descriptions of all modes can be found in Operation modes.

Tutorial and full reference

Full documentation can be found in Reference. A summary of the most important aspects can be found in the Tutorial.

Contribution

The contribution to the project is highly appreciated and can be done via the pull request. Contribution guide can be found in Contributing. Source code describes how RAMPACK's source code is organized and walks through all important API-s.