Make_QE_file

Quantum Espresso calculations first require an input file.
Since it is time-consuming to create such a file by copy-and-paste from a crystal information file (Cif), etc., we have scripted it in python.

• cif2qe_in
  • Create QE input file from Cif (Only relax and vc-relax are currently confirmed.)
• qe_out2in
  • Create QE input file from QE output file (Only relax and vc-relax are currently confirmed.)
  • Used for relax->vc-relax, etc.
• qe_out2cif
  • Create Cif from QE output file (Only relax and vc-relax are currently confirmed.)

I was able to use it for my application, but I think there are cases where it may not work.
Please modify it by yourself.

Getting Started

Prerequisites

Requires pymatgen,numpy,pandas. If not, installation is automatic.

Installing

First, activate the virtual environment if it is separated by conda.

#examples
conda activate myenv

Download and Installation

 pip install git+https://github.com/souno1218/Make_QE_file.git

pymatgen,numpy,pandas will be installed automatically when not present

Running

Explain how to run the automated tests for this system

Built With

• Pymatgen - Used to read Cif
• numpy - Used for various calculations
• pandas - Used to read csv

Authors

• 河野 颯之介(Sonosuke Kono)

License

This project is licensed under Apache License, Version 2.0 - see the LICENSE file for details

Finally.

I am Japanese and had never used GitHub until I wrote this.
I use Deepl because I am not good at English.
This ReedMe is also written with reference to the following page.
https://gist.github.com/PurpleBooth/109311bb0361f32d87a2

I would like to ask you to support us continuously.