Python scripts for reading and writing files, mainly for the use of quantum chemistry (Gaussian log file)
After cloning to local, it is recommended to export the path of directory of README.md to environment variable, e.g. add the following command to the ~/.bashrc
export PYREADPATH=/path/to/py_read_write
then use it to export the xyz format of the Gaussian log files. For instance,
python ${PYREADPATH}/clever_split.py gaussianfile.log to output the last structure of the gaussian.
python ${PYREADPATH}/clever_split.py gaussianfile.log --all_frame True to output the xyz trajectory of the gaussian (e.g. job type optimization)
python ${PYREADPATH}/clever_split.py gaussianfile.log --frame_number 3 to output the 3rd structure of the gaussian (0-based)