Why no input file template for structure optimization？ about abipy

[JCatesPH]

I believe what you need is in the functions of the gs calculations. Refer to the Jupyter Notebook of flows for examples of high-throughput flows. "Adding a function" can be done within a python environment with custom written scripts saved in a local directory. If you set the python interpreter correctly and import the modules, then it should work fine that way.

Cheers,
Jalen

[pincher-chen]

Another issue is somewhat irrelevant to the topic, but it is very important for our subsequent calculations. I kindly ask for your opinion. The abinit software is very powerful in the development of potential functions. The related literature [https://science.sciencemag.org/content/351/6280/aad3000.full] shows that the accuracy of the abnit JTH02 method is very close to that of the vasp GW method, but the latter calculation (O(N^5)) is very time consuming. I am not very familiar with JTH02 Method, is the calculation time of this method similar to GW?

By the way, the main Material databases, such as Material project, aflow, and jarvis, are all calculated by using vasp. If Abinit's JTH02 method has advantages in terms of calculation accuracy and speed, it will be a competitive DFT calculation engine in the method of large-scale high throughput .