Matthew Chan
Matthew Chan
**Is your feature request related to a problem? Please describe.** I would like to subscribe to a repo I created within the Microsoft organization. I can't do this because I...
Would it be possible to add options to group by classes, packages, and modules? It seems like the current behaviour is to group by the highest level abstraction, so our...
Adding a badge for gitter, so we can talk to external developers a bit easier
WIP isolating meanfield
The PySCF code checks for the condition number of the overlap matrix, just as a pre-warning for bad convergence. It'd probably be a nice feature to have in HORTON as...
See http://cython.readthedocs.io/en/latest/src/userguide/memoryviews.html#comparison-to-the-old-buffer-support It speeds things up significantly, and also gives us a better chance of having some sort of parallelism. I think the change can be made mostly through a...
The meanfield module should be slightly refactored to make picking and choosing easier. The SCF and abstract Hamiltonian should not have any references to HORTON datatypes. The HF and DFT...
The bibliography data should be changed so that objects being created assign a `biblio` list attribute which stores the data for citing the method. As functions are called, they should...
So we're still getting issues with numerical instability when we go to 32bit rounding behaviour. For example, these builds fail: https://copr.fedorainfracloud.org/coprs/talcite/Horton-2.0.0/build/380108/ Did we ever merge in our FPU fix @tovrstra...
There are only a few cases where units and periodic tables are needed (IO/glue-code and gbasis/grid respectively), so it is not worth breaking modularity for it. We need to replace...