I have dozens of log files and I will like to know if there is a way to batch import their Raman spectrum files from their log file. I know how to import the Raman spectrum of each file by using Gaussview, but it will take too long. Thus, I was wondering if there is any code that I can use to do this automatically for many files without me having to do it manually for each log file.
Hi Gabriela,
You should write and execute a shell script for batch processing (using "for loop"), which includes the following programs:
"Bash For Loop Examples"
https://www.cyberciti.biz/faq/bash-for-loop/
"Bash For Loop"
https://linuxize.com/post/bash-for-loop/
"PyVib2"
http://pyvib2.sourceforge.net/
"pygauss"
https://pypi.org/project/pygauss/
"ORBKIT"
https://github.com/orbkit/orbkit
"ramanlit"
http://moleculargeo.chem.umu.se/codes/
gaussian-tools
"https://github.com/chauncey-garrett/gaussian-tools"
Hi Gabriela,
Another good option that we normally use in our group is to make python scripts since it's a very intuitive programming language to use. You can use the Atom program to make python scripts using some code of this general type:
"….
list = [] #(you can use lists of lists if you use multiple files or also arrays, dictionaries, or other functions to store data)
for file in files:
with open(file) as f:
for line in f.readlines():
if "RAMAN INFORMATION" in line:
list.append("RAMAN INFORMATION")
….
"
There are many pages and videos with python tutorials so it should be quite straightforward to make a script of this type adapted to what you need.
Hope this helps!
I don't know what does "import the Raman spectrum" mean. If you need to plot Raman spectrum for each of these log files, a good idea is using Multiwfn (http://sobereva.com/multiwfn). By making use of Multiwfn and script, all files in present folder can be immediately converted to corresponding image files of Raman spectrum. See https://youtu.be/x6jp40DR24k for video illustration (the video illustrates generating UV-Vis and IR spectra, while generating Raman spectrum can be done via very similar way).
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry