https://github.com/anjohan/mdtools
Some useful tools for working with LAMMPS.
https://github.com/anjohan/mdtools
lammps molecular-dynamics
Last synced: 11 months ago
JSON representation
Some useful tools for working with LAMMPS.
- Host: GitHub
- URL: https://github.com/anjohan/mdtools
- Owner: anjohan
- License: mit
- Created: 2018-03-22T12:44:59.000Z (about 8 years ago)
- Default Branch: master
- Last Pushed: 2025-02-06T23:58:33.000Z (over 1 year ago)
- Last Synced: 2025-02-07T00:27:54.956Z (over 1 year ago)
- Topics: lammps, molecular-dynamics
- Language: Python
- Homepage:
- Size: 9.77 KB
- Stars: 3
- Watchers: 2
- Forks: 2
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# mdtools
This is a (growing) collection of tools I use when working with LAMMPs.
See also [lammps-binary-dump-reader](https://github.com/anjohan/lammps-binary-dump-reader).
## logplotter.py
This serves two purposes:
* A command line interface for quickly inspecting the results of a simulation (the simulation does not have to be finished!).
Basic usage: `logplotter.py -i log.part1 log.part2 -x Time -y Temp`. Use `logplotter.py -h` to see more options.
* A module containing the `find_data` function, which reads a log file and returns the contained data as a dictionary.
Basic usage: `data = find_data("log.lammps"); plt.plot(data["Step"], data["Temp"])`.
### Installation
```
pip install .
```
## sync.sh
A janky bash script for continuous downloading of a remote data file until no further changes are detected.
Arguments:
1. The remote file, e.g. `cluster:/work/username/dump.simulation`
2. The local destination (optional, default `.`), e.g. `dump.18_12_24`