Daniel Smith
Daniel Smith
If you only doing 2-5 MO's it probably doesn't make sense to use DGEMM. What if we looked at an example use case where this would compute the orbital values...
@cryos let me know when you want to revisit this. Might want to checkout #13 as it will effect you as well.
@cryos Added a basis evaluation function documented [here](https://gau2grid.readthedocs.io/en/latest/c_api.html#c.gg_orbitals).
@cryos Released 1.3 which contains these changes, let me know how it works and we can keep moving.
This is something that I noticed as well. I never quite understood why the block transpose was sometimes bad, but I never dug into it. The best thing to do...
+1 will work on this for the next release.
Quasi putting this into the 2.0 release. The main item that I ran into is that the generated source files in this way require a new `CMakeLists.txt` along the lines...
I have reset most of these. The `OpenFF Gen 2 Torsion Set 1 Roche` seems to have very high failures (~50%). Can you look through these and makes sure they...
An update here for the Roche set, it looks like the larger molecules all failed while the smaller molecules completed fine. The logs do not have a full history here...
A few other items: - "tagline" would also be very useful. A single sentence of ~1-200 characters that describes the dataset. This could be the "Purpose" field above, but may...