myModule
This is a python module that contains several useful submodules covering various fields. A submodule will be seperated and assigned an independent repository once it is 'mature' enough.
Currently myModule contains:
- utilities of plotting band structures from several softwares: entos, cp2k, CRYSTAL17 and CASTEP.
- utilities of generating CASTEP input files.
- auto-generation of gaussian 16 input files, along with utilities to perform manipulation on atoms.
- plotting density of states from entos.
- perform atom manipulation.
- read log file from gaussian 16 (supports auto plotting of IR spectroscopy), CASTEP and CRYSTAL17.
- auto generation of job system submission scripts (slurm & PBS)