Daniel Smith
Daniel Smith
I recently moved one of my repo's over to MkDocs. I found it quite the enjoyable experience and thought I would share. [Example](https://dgasmith.github.io/opt_einsum/) *RTD/Sphinx*: - Pros: - Standard in the...
This is a list of things that are generally agreed as "good things to do", but nobody has actually tackled yet. The hope is that this is used a central...
Currently `properties("B2PLYP")` will give back a result; however, this result will incorrect due to the lack of accounting of the MP2 density matrix as well. Short term we need to...
We should go ahead and kick out a v3.4.0 release given our current cadence. However, thinking ahead to the next release we have a few changes we should make: -...
I was pinged about an issue in the einsum optimization implementation that we are not careful enough in correctly replicating the order restrictions of c_einsum. See the [issue](https://github.com/numpy/numpy/issues/16415) and [PR](https://github.com/numpy/numpy/pull/16446)....
A nice example of where `optimal` performs worse than `greedy` in practice. `optimal` (9s), `greedy` (1.1s), `optimal, (10**7)` (0.8s). ```python import numpy as np x = np.random.randn(100, 300, 75, 10)...
Add a Molecule "hashable" field to prevent hash generation and rounding.
Currently reading non-schema into the internal QCElemental format may reorder the symbols. It would be good not to do a reorder unless explicitly requested.
DF-JK wK was recently fixed in Psi4 through this [PR](https://github.com/psi4/psi4/pull/1043#discussion_r195404063) and we now have all of the technology to make a nice tutorial of this. This is a nice example...
MOPAC Codecov is not being uploaded due to "git not found": ``` /bin/sh: git: command not found /bin/sh: hg: command not found /bin/sh: git: command not found /bin/sh: hg: command...