PQ

How to Use

To perform calculations using the PQ program just execute the executable PQ with a given input file

<path to executable>/PQ <input file>

Building from Source

Prerequisites:

• CMake >= 3.12
• GCC >= 13.0

Clone the PQ GitHub repository and navigate into the directory:

git clone https://github.com/MolarVerse/PQ.git
cd PQ

Create a build directory and navigate into this directory:

mkdir build
cd build

Within this directory configure CMake:

cmake ../ -DCMAKE_BUILD_TYPE=Release

Optionally it is also possible to enable MPI for Ring Polymer MD

cmake ../ -DCMAKE_BUILD_TYPE=Release -DBUILD_WITH_MPI=On

For compilation then type:

make -j<#procs>

The executable binary is then found in the subfolder named "apps" inside the build directory.

Singularity

There are several singularity definition files shipped with this software package. For further information please refer to the documentation page.