Liz Decolvenaere

Add customizable FREEZE_CORE policy option

8

## Description This patch adds an option to FREEZE_CORE called "policy", which enables frozen core settings to be looked up from a list specified in the global variable FREEZE_CORE_POLICY. This...

MBIS_VOLUME_RATIOS with num_frozen_docc set

17

I have situations where I want to manually specify the number of frozen core orbitals using `num_frozen_docc`, do some work, then calculate some MBIS properties including the volume ratios. The...

Diverging wb97m-v with Ghost Atoms

4

Geom looks reasonable, and the calculation performed with the ghost atoms as *real* atoms goes just fine. Just this portion of the counterpoise-corrected intene goes off the rails. I've tested...

JobDB.update() breaks for single-home multi-queue clusters

2

Specific (generic) example: A computing system has three clusters, A, B, and C. Each cluster has its own queue (i.e., jobs submitted while logged into A do NOT show up...

Tasks feature

2

This is a suggested enhancement, rather than a bugfix. There's a common issue where a GM has a player (or players) who are not responding to the survey. Then, in...

I have a game where one Character must absolutely be cast for the game to run, and this Character has additional responsibilities above and beyond that of other characters. I...

## Description Prints out the MBIS valence charges. These were already being computed, just not exposed to the user. Tests were added for the new output, and all tests pass....