Clean up some settings for PySCF Interface

0.3.2

bump version

Clean-up and Bug Fixes

0.3.1

bump version

First PyPI Release

This release mainly encompasses a few bug fixes, some updates to the docs, and changes to the MANIFEST, gitignore, etc. to set up the first PyPI release of CiderPress.

New GPAW Interface and Correlation Functionals

This release significantly overhauls the codebase and re-introduces the GPAW interface for CIDER. A newer implementation of the GPAW interface can be used by passing fast=True to the get_cider_functional function. Also,

• support for correlation has been added to the ML models and training workflow
• test-time evaluation of squared-exponential kernels has been accelerated to circumvent need for model mapping
• force/stress implementation has been added
• unit tests and github CI have been set up
• and many more small developments

Initial Pre-release

Publish an initial pre-release in preparation for large 0.1.0 changes.