Peacemaker 4

The Quantum Cluster Equilibrium Approach to Liquid Phase Properties

QCE theory applies statistical mechanics to quantum-chemically optimized clusters to obtain the partition function of the system and any quantity that can be derived therefrom. Peacemaker works with pure substances and multicomponent mixtures.

Where to find the Documentation

You can either read the online documentation or download the manual in PDF format.

Compiling Peacemaker

Before compiling Peacemaker, make sure that the following dependencies are installed:

• Meson: Meson Build system
• Ninja: Ninja Build system

To compile Peacemaker, follow these steps:

1. Clone the repository:

   git clone git@github.com:kirchners-manta/peacemaker4.git

2. Change to the directory:

   cd peacemaker4/pm4

3. Create a build directory:

   meson setup build

4. Compile the project:

   ninja -C build

5. Run the automated tests and the unit tests:

   ninja -C build test
build/test/tester

Running Peacemaker

Peacemaker is run by

$ peacemaker [input] [clusterset]

where [input] is the location of the input file and [clusterset] is the location of the clusterset file. The structure of both files is explained in Section 4 of the manual or in the online documentation.

Conversion of input files from Peacemaker 3 to Peacemaker 4

Use
tools/convert2toml/clusterset2toml.py [clusterset] [clusterset.toml]
and
tools/convert2toml/QCEinput2toml.py [input] [input.toml]
to convert the clusterset and input files from Peacemaker 3 to the new TOML format.