Hi everyone:
I'm forwarding some thoughts about Amber installation from long-time
contributor Romain Wolf. It would be great to have some volunteer oversee
what is happening on OSX. (I've switched almost completely to Linux for both
servers and laptops, getting tired of having to re-install MacPorts or
HomeBrew every time there is a new OSX version, and also getting tired of
Apple not providing a Fortran compiler.)
Thanks in advance for any efforts or suggestions you can make. Some of
Romain's ideas might help for Linux as well. Making it easier to install
just parts of AmberTools might be a welcome step.
....dac
----- Forwarded message from "Romain M. Wolf" <romain.wolf.gmail.com> -----
Date: Sat, 31 Dec 2022 12:37:03 +0700
From: "Romain M. Wolf" <romain.wolf.gmail.com>
I have recently reinstalled (after messing up the updates) the entire
Amber22 stuff on my MacBook Pro 2016 (no possible update to the latest OS X
anymore). I used only macports tools, with GNU compiler (gcc11) and anything
else needed at the latest versions. I stick to the opinion that this is the
best way to get Amber installed under OS X. This worked smoothly with only a
few tests failing. I did not look at the details because all the major stuff
passed flawless.
That brings me to some remarks for the next Amber distribution. The
full compilation is quite lengthy on older machines, especially when
something goes wrong towards the end. Not being very knowledgeable in
cmake, I wonder if it would be possible to break down the entire AmberTools
compilation/installation into parts by offering sets of cmake files that
only compile and install certain parts. I am aware of the interdependence
of various packages and also the possible effect on running tests. But not
having my MacBook with me right now, I cannot look into that any deeper. I
could for example imagine having a package with leap (maybe + pdb4amber)
antechamber (+ sqm), sander (MPI), cpptraj + the FFs. Maybe that’s naive? I
would be interested in your opinion about that.
…regards…romain
----- End forwarded message -----
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Received on Mon Jan 02 2023 - 06:30:02 PST
