About Pymatflow

Origin of Pymatflow

Due to some reason, I came back to SiChuan Univsersity(SCU) ahead of time during the summer of my senior year in 2019. Time was boring at the beginning, So I decided to find me some business to do. I was going to be studying electronic cerramics by experiment in my group. However, I exactly knew, from the bottom of my heart, I don’t like doing experiments. Actually I still do not know the behind reasons. And I have previously learned some basic skills in ab initio simulation, so I decided I was going to tell me my boss, I want to work on that filed. At that time, I knew I had to make my reserach routine more efficient, or I would be buried in the work, as we were an experiment group. On reckoning of my future live, I decided to preparing more script to raise the efficiencies in my research, and I named it emuhelper at the beginning, which becomes Pymatflow today. And as an open source enthusiast, I make it an open source program.

What is Pymatflow?

Pymatflow aims to become a powerful and stable workflow manager for popular open source Ab initio programs like Quantum ESPRESSO, CP2K, SIESTA, Abinit, etc. It will support high throughput calculation and provide more powerful post processing unit.

Future of Pymatflow

I greatly welcome researchers in this field can join in the development of Pymatflow. At present pymatflow provide basic support for calculation workflow for open source programs like Quantum ESPRESSO, CP2K, Abinit and SIESTA. And in the future, It will be extended with more features. High throughput calculation work flow are under dev now, and a more powerful post processing unit is also most addressed currently.