Shyam Dwaraknath
Shyam Dwaraknath
I think we've somewhat known about this, but it can crop up in unwanted ways. Currently, even with the double relaxation, we don't update the kpts for the new volume...
It seems we have an ordering requirement for the anonymized chemical formula, that shouldn't be necessary for the actual search: `the elements are instead first ordered by their chemical proportion...
It would be nice to have the notebooks executed in the directory they run in so that paths resolve properly. Right now it looks like they get run from the...
Should we make an API transformer backend that just converts from LARK to a given an backed API so that anyone who simply wants to bolt this onto their existing...
One thing we don't do is enforce MongoDB indexes for performance in querying. We might want to think about how to at least suggest which indexes to create on, even...
We're still at a conundrum as to how to determine the best task for the energy in a materials doc Right now in #203, this was reverted back to the...
Atomate drone is designed to run after a success RunVasp firetask so it misses edge cases where calculations are failed. We need to account for this maybe in a EmmetVaspDrone?
Should make a builder to back out more material metadata: 1.) Find materials that differ by one missing atom 2.) Find materials that are frameworks - IE electrodes 3.) Find...