Lori A. Burns
Lori A. Burns
There's a lot of steps in the grand Libint2 project, so here's a place to organize and update progress. Also, this is a place to see if there's a conda...
## Description Kudos to @andysim for pointing out in January the exact 13 lines of code to change for the vast preponderance of the gaussian to standard ordering switch. As...
Investigate DIIS/SAD memory requirements at low memory ranges. cc44 (that sets memory artificially low for other reasons) segfaults in parallel apparently during SAD. The DIIS rewrite is a possible trigger,...
after #2549, the list from `python tester.py` looks like the below. Most of these are easily healed by figuring out if they're intended to be a test or not. Nots...
at least one testing channel should run - [x] full ctest tests -- 7/8 now in Linux Azure by #3021 for v1.9 - [x] full pytest tests -- 7/8 of...
## Description This is something I was working on in the spring to find docs problems earlier (currently we'll maybe notice if they break in master) and to remove docs...
## Description Add a `Molecule.to_string(..., use=masses=True)` toggle to transmit masses info. Only for NWChem. Not used anywhere; I worked it out for debugging. ## Status - [x] Code base linted...
See description and purpose and proposed tests at #288. This is a separate implementation of the parsing. ## Status - [x] Code base linted - [x] Ready to go
## Description The originating difficulty is that there are two uses for `BasisSet` and `ElectronShell` schema, and they've chosen different coefficient normalization schemes for good reason. * BSE uses unnormalized,...
> @dgasmith Also, how would you feel about adding all of the atomic units with generic names (e.g. au_distance, au_charge, au_energy) just to make it easy on people so they...