Hi Dave et al.,
I could see as an end goal a set of options:
- All
- Default (a subset consisting of the most commonly used, play-well-together components)
- Custom
Does this work well as a potential scheme?
Cheers,
Ben
> On 2/01/2023, at 8:20 AM, David A Case via AMBER-Developers <amber-developers.ambermd.org> wrote:
>
> 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 - 07:30:03 PST
