Hi everyone:
I hope you are all OK and are adapting (somewhat) to the new "normal".
It is clear that the release of AmberTools20/Amber20 will be delayed
from what we had hoped, but I would still like to get things ready for
a (late?) April release. To this end, I plan to distribute the first
release candidate (RC1) on April 3. This might not be as close to final
as I would like, but will facilitate testing with the files users will
actually receive. The more material we can have assembled by then, the
better, so please see if your groups can cobble together some free time
to create merge requests. [As in previous years, please refrain for now
from making any merge requests not intended for the April release.]
Beyond that, I will prepare additional release candidates as needed, still
hoping to be ready for release by the end of April.
Here are some items on my list that I'm really hoping we can have:
Code:
* quick and QM/MM quick (but I'm very open to the notion that we
may need to leave this for later updates.)
* _new files in antechamber
* xray refinement GPU codes (almost ready....)
* any changes(?) to pbsa.cuda to support more CUDA and gcc versions
* addressing the most important outstanding bugs
* taking a look at tests that are not being run, or whose failures
are being ignored: should we be diabling certain combinations of
inputs?
Manual and force fields
* updates related to ff19SB
* nucleic acid updates (I can do this if others are too busy: needs
general updates plus the DESRES RNA ff)
* lipid20
* new TI parameters and protocols
* manual entry for CANDO
* description of cmake aimed at less-experienced users
Installation
* if anyone understands how cmake interacts with update_amber, please
chime in an offer to help
* The conda-forge people are taking the lead in making a conda
package for AmberTools20. I'm hoping we can leave this task up to
them
....etc....
Bottom line here: anything you can get submitted by April 3 would be
greatly appreciated. And please try to plan to do some testing
next month. I understand that everyone is in a different situation, and
some may not be able to participate; only do what makes sense for your
situation.
...thanks....dac
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Received on Sun Mar 22 2020 - 19:00:02 PDT
