Installation¶
The pylammpsmpi
package can be installed either via pip
or conda
. While the package itself is written in pure
python and is therefore operation system independent, compiling the LAMMPS simulation code as library can be challenging
in particular on Windows. To simplify the installation for Mac OS and Linux users, the LAMMPS simulation code is
provided as conda-forge
package. Consequently, the conda-based installation is recommended for pylammpsmpi
.
conda-based installation¶
The conda
package combines all dependencies in one package including the LAMMPS simulation code:
conda install -c conda-forge pylammpsmpi
When resolving the dependencies with conda
gets slow it is recommended to use mamba
instead of conda
. So you can
also install pylammpsmpi
using:
mamba install -c conda-forge pylammpsmpi
pypi-based installation¶
Alternatively, pylammpsmpi
can also be installed from the python package index (pypi) using the following command:
pip install pylammpsmpi
This pypi package only contains the pylammpsmpi
and the python dependencies it is build on, but it does not contain
the LAMMPS simulation code. This installation is recommended for advanced users who want to optimize their installation
for optimal performance, by compiling their own version of LAMMPS and mpi4py
to match the MPI library on their
computer of high performance computing (HPC) cluster.