Pylmps is a Python wrapper for lammps ( i.e. for the python interface to lammps). It is made to have a similar API as our legacy code pydlpoly. It is named to differentiate from the PyLammps. Note that pylmps is working fully parallel (with mpi4py) and contains numerous features to simplify simulations especially with our MOF-FF force field. The actual lammps input is generated by pylmps. We also use a special trajectory format called mfp5 (for MOFplus-HDF5) to store basically all info in compact form. Therefore, you need to use our own variant of lammps to work with pylmps.
In order to install pylmps and in particular to compile the proper lammps please download the following components:
Or simply use the global repo cmc-tools and follow the README there
afterwards the ./python directory has to be added to the pythonpath
export PYTHONPATH=/home/$USER/sandbox/lammps/python:$PYTHONPATH
There will soon be a testing framework framework available.
Mandatory dependencies to built the documentationare
pip install Sphinx
pip install sphinx-rtd-theme
As soon as there is a documentation it can be compiled by running
make html
in the doc folder. A Built directory containing
/built/html/index.html
was created. It can be opened with the browser of your choice
- Rochus Schmid
- Johannes P. Dürholt
- Julian Keupp
- Roberto Amabile
- Sandro Wieser
- Gunnar Schmitz
- Vanessa Angenent
- Babak Farhadi-Jahromi
- Larissa Schaper
MIT License
many people helping us, testing code, giving ideas ...