Hi everyone:
Following our usual schedule, we plan to release AmberTools22 and Amber22 in
April. Here are some comments and requests to help smooth the process.
1. The deadline for all code submission is March 11 -- that's only a month
away, so get busy with the polishing of things you want to include. Please
reply by email if you are planning significant additions.
2. The plan is to have Amber and AmberTools be independent packages, built in
separate directory hierarchies that don't depend on each other. This
doesn't affect the development repository, which will continue to have a
merged system. Rather, the tarballs for release will do the separation.
The main advantage comes for future releases of AmberTools, which can be
installed without affecting any existing Amber release.
a. If you wish, you can view how this is done in the "release_pmemd"
branch, which is where the Amber22 tarballs will be made.
(Folder names will probably change before the release.)
b. If testing shows unexpected problems, we have the fallback of doing
things the old way.
3. The "legacy" build system will be disabled, with an error message given
if people try to use it. Desparate users can comment out the error stop,
but we know it doesn't really work anymore, and we are not supporting it.
4. We need volunteers, even starting now, for a number of special needs.
Please us the master development branch:
a. Build on OSX 12 (Monterey), with Intel hardware. If you've already
done this, please report details.
b. Build on OSX 11 or 12 on a machine with a M1 chip. Again, please
report details of how this was done.
c. If anyone can get parallel builds to work on CentOS/RHEL using their
standard (yum-installed) MPI stacks, please let us know. Right now,
users seem to have to compile their own MPI.
d. Try the Intel compilers (including Intel MPI) on CentOS. (Intel
compilers are now free and easy to install:
https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html
You will need the Base and HPC toolkits. The Intel python has all the
modules that Amber needs, so you should be able to skip the miniconda
download step.)
e. Build on Windows 11/WSL.
<insert usual apologies for being so long-winded/> ....dac
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Received on Wed Feb 09 2022 - 07:00:02 PST
