Mysterious structure bond pruning routine wrapper,
with parallel task dispatching ability
needs installation before run
- python 3.7 or higher (due to the use of f-strings)
- LAMMPS
- needs the normal python bonding of LAMMPS instead of the PyLAMMPS interface
run pip3 install -e . AT THE ROOT DIRECTORY
Place a datafile named "data.file" at the root directory,
(the original version of it named "data.file.ORIG" is in ./tests/data/)
then execute the main script by running python3 main.py AT THE ROOT DIRECTORY
required packages are listed in requirements.txt
(running pip3 install requirements.txt would do)
run pytest AT THE ROOT DIRECTORY