JW – Mostly meeting stuff. Some protein porting, the conformer energies notebook. Still need to fix proline, finish chargeincrementhandler, CHARMM interface stuff
DD – Finishing up #572, writing test.s Lots of meeting commitments.
JS – Working on TSCC issues. They don’t know what’s going on
SB – working on a separate repository for automating the optimisation and benchmarking of force fields, based around a general RESTful API and a set of CLI utilities. Handy talks with Bayly
MT – Lots of meetings. Torn on prototyping system – Lots of inertia. Not sure about how to be involved in QC stuff
JH – Worked on QCSubmit and docs. Merged QCSubmit PR
DH – Worked on more detailed analysis of results. Added more calculations to close thermodynamics cycles on outliers. No coding. Gary Tresadarn wants to assemble a set of druglike molecule and measure Parsley performance, in terms of sampled conformations.
JRG – Worked on compiling AT for windows. Lots of work. Added X support to AmberTools. Development survey results.
TG – Lots of work on QCFractal manager, debugging some issues. There are some jobs which are too large to return to server. BP just raised size limit and I seem to be clear. Lots of meetings. Working on autodock vina, impressed by openbabel.