paulsaxe commented 3 years ago

A number of enhancements and bug fixes needed when implementing the ReaxFF modules.

Allow changing the atomset and bondset in a configuration before they are created by default. This allows sharing them between different configurations.
Added optimized method to return counts of subsets for all templates.
Added database indexes to improve performance for common queries.
Fixed issue creating a configuration with a given unit cell.
Fixed issues with coordinate handling when configurations share an atomset.
Fixed issues with creating templates from non-contiguous atoms in a system.

codecov[bot] commented 3 years ago

Codecov Report

Merging #27 (554b395) into main (748f377) will decrease coverage by 3.19%. The diff coverage is 31.69%.

lgtm-com[bot] commented 3 years ago

This pull request introduces 3 alerts when merging 554b395412deaa109bdc4987980cd4a6733a4b59 into 748f377d887a91b79a59f602f184ad2afb364471 - view on LGTM.com

new alerts:

2 for Unused import
1 for Variable defined multiple times

molssi-seamm / molsystem

Enhancements to support ReaxFF #27

Codecov Report