On Tue, Feb 8, 2022 at 8:59 AM David A Case <david.case.rutgers.edu> wrote:
> On Tue, Feb 08, 2022, Ilyas Yildirim wrote:
> >
>
> Volunteers, especially those who use mmpbsa.py are solicited here. Adrian:
> is there anyone at your end who could look at this (and other problems with
> mmpbsa.py? Do we have a test case for MMPBSA.py.MPI?
>
Yes, MMPBSA.py.MPI is built and tested as part of our automated test
suite. I've also verified that mpi4py imports just fine under
`amber.python` from the expected source following the build recipe used by
the automated test suite.
Developers: can you see if you can import mpi4py on your machines, assuming
> that you downloaded at the build stage? The reason that amber.pip is
> missing is because the miniconda download no longer provides the pip file
> that amber.pip would be pointing to. Perhaps people are not getting mpi4py
> because they are not getting pip.
>
It works on my machine. We can also pull pip if it's necessary (but that
is not how mpi4py is installed).
All the best,
Jason
--
Jason M. Swails
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Received on Tue Feb 08 2022 - 13:00:02 PST
