Here resides the raw data and workup scripts for *Direct Probe of Vibrational Fingerprint and Combination Band Coupling*, authored by Ryan P. McDonnell, Kelson Oram, Mark A. Boyer, Daniel D. Kohler, Kent A. Meyer, Edwin L. Sibert III, and John C. Wright. (https://doi.org/10.1021/acs.jpclett.4c00297)
This repository may be downloaded by using a command line interface:
1. `conda install osfclient`
2. cloning `osf -p xjeuy clone`
or by simplying downloading and unpacking the zip file.
All data analysis and representation was accomplished using Python 3.9.18. We use a library called WrightTools (see https://wright.tools) to aid in data import and representation. To build the figures, WrightTools should be installed.
The entire project may be built by simply running `python build.py` in a command line. build.py will generate wt5 files (our implementation of the hdf5 data format) and then read the data from the wt5 files to make figures. The full latex pdf will then be built.
**VPT2**
If you wish to run the VPT2 analysis scripts, you must install `PyVibPTn` (see https://mccoygroup.github.io/Psience/Psience/VPT2/tutorial.html for details).
The readme.txt file in the /VPT2 directory explains how to run the analysis files.
**Contact**
If any additional aid or description is needed, don't hesitate to email Ryan McDonnell at rpmcdonnell@wisc.edu (current institution).
