np-mc is Python library designed to make building Monte Carlo simulations for nanoparticle monolayers easier. The program uses LAMMPS to evaluate energies of the system and uses a simple object oriented library to modify the underlying system according to extendable Monte Carlo moves.

The np-mc package depends on the LAMMPS Python wrapper which needs to be installed before running any np-mc scripts with calls to LAMMPS (any using the Simulation or Move class). To install LAMMPS with the Python wrapper first download the desired version of LAMMPS from github:

git clone -b ${DESIRED_VERSION_TAG} https://github.com/lammps/lammps.git

Once LAMMPS has finished cloning the repository to your local directory make a build directory in the lammps directory to use to store the build files for LAMMPS:

cd lammps
mkdir build

Once in the build directory the LAMMPS Python wrapper can be built by compiling LAMMPS as a shared library with the PYTHON package -D PACKAGE_PYTHON=on. NP-MC also takes advantage of the MOLECULE package -D PACKAGE_MOLECULE=on. To create the configuration file run:

cmake -D CMAKE_INSTALL_PREFIX=/usr/local -D PKG_PYTHON=on -D PKG_MOLECULE=on -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on ../cmake

If any additional LAMMPS packages are desired they can be added using the cmake option -D PACKAGE_${PACKAGE_NAME} where ${PACKAGE_NAME} is the name of the desired package. Once cmake completes compile LAMMPS using the make command:

make -j 4

Once compiled the LAMMPS library can be installed with make using:

sudo make install

In order to ensure that the LAMMPS shared library is in your systems library path add the following environment to your ~/.bashrc file:

export LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH

Once LAMMPS has been compiled and installed np-mc can be installed using:

python setup.py

or using the PIP package manager using:

pip install .