Marco Martínez González
Marco Martínez González
We should consider to support GPAW *.gpw files. These files use the [ase.io.ulm](https://wiki.fysik.dtu.dk/ase/ase/io/ulm.html#module-ase.io.ulm) format. Methods for reading and writing this files are in https://wiki.fysik.dtu.dk/ase/_modules/ase/io/ulm.html#Writer
This PR should close (for now) the implementation of n-ary similarity methods. Addressed problems ----- 1. Added support to the Instant Similarity ( `isim`) - Implemented support for Instant Similarity...
Added module and class for generic N grid integrations. This class is the base framework and on top of it, some porcelain will be added for the coulomb-exchange integrals.
- Made quick fixes to the docstrings so they are properly generated by sphinx. - Fixed links in the notebooks
@FarnazH @Ali-Tehrani This is a really rough example showcasing the most basic periodic grid functionalities. I want to discuss if you have any other ideas regarding this.
Added a Jupyter notebook explaining Gaussian Quadrature. Missing: We can make links from here to the different notebooks of the quadrature rules implemented in GRID
This PR updates the package structure, partly addressing #124. Things done: - [x] Update package structure: added new sub-packages `measures` and `methods`, changed tests layout accordingly, etc - [x] Update...
## Checklist - [x] Write a good description of what the PR does. - [x] Add tests for each unit of code added (e.g. function, class) - [x] Update documentation...
## Checklist - [x] Write a good description of what the PR does. - [x] Add tests for each unit of code added (e.g. function, class) - [x] Update documentation...