Installation

Install from pip (recommended).

pip install mdapy

Install from source code.

• You should have a C++ compilation environment (-std=c++11 or newer) and openmp supports. Tested by MSVC in Windows 10, GCC in Ubuntu, Clang in MAC OS M1.

• Download the source code and installation.

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

• One may install openmp in MAC OS manually by:

  curl -O https://mac.r-project.org/openmp/openmp-13.0.0-darwin21-Release.tar.gz
  sudo tar fvxz openmp-13.0.0-darwin21-Release.tar.gz -C /
  

• I have installed Xcode in my laptop, so the compiler args should be: “-Xclang -fopenmp”. If you install openmp by: brew install libomp, you can try to change the compiler args to “-fopenmp”.