Python 3.6-3.8 on Linux
Python 3.7-3.8 on Mac
To get other requirements, run
make init
To ensure the code is running properly run
make test
To run the code, run the command
make input=<input.txt> <OUTPUT&rt
The options for <OUTPUT&rt are csv, graph, and animate.
Input file should consist of a first line of conditions, followed by a list of sites.
Conditions line should be of format:
<systemtype> <dimension> <ratetype> <modeltype> <starttime> <endtime>
Sites are of format:
<sitetype> <specifications> coord1 coord2 coord3
systemtype: crystal
dimension: 1, 2, 3
ratetype: marcus, arrhenius
modeltype: kmc
start/endtime are in picoseconds
sitetype: pointparticle, molecule
## Build the report PDF
Please make sure a working LaTeX environment (in particular `pdflatex`() is available on your system.
1. Run `git submodule update --init` to synchronize the report's source code repo.
2. Run `make report` to build the report PDF, which will be in `report/main.pdf`.