InstallationΒΆ

Method 1: Install via pip (Recommended)

pip install mdapy

Method 2: Install with all optional features

# Install all optional packages (matplotlib, k3d, phonopy, pyfftw), except lammps
pip install mdapy[all]

Method 3: Install from source

git clone https://github.com/mushroomfire/mdapy.git
cd mdapy
pip install .

Method 4: Install directly from GitHub

pip install https://github.com/mushroomfire/mdapy/archive/master.zip

System Requirements for Method 3 and 4

  • Python 3.8+

  • C++ compilation environment (C++17 or newer)

  • OpenMP support

  • Tested platforms: Windows 10 (MSVC), Ubuntu (GCC), Mac OS M1 (Clang)

Verify Installation

python -c "import mdapy as mp; print('mdapy version is:', mp.__version__)"