Re: [AMBER-Developers] Should we add more troubleshooting to the Makefile?

From: Hai Nguyen <>
Date: Mon, 6 Feb 2017 23:25:37 -0500

Per PYTHONPATH, I am thinking about not populating it in environment and
encourage users to use amber.python

(learnt from phenix.python).

Saying amber.python is in /some_path/bin/
then it can auto-insert PYTHONPATH (/some_path/lib/python2.7/site-packages)
at run time.

ideally, users only need to add /path/to/amber/bin to the PATH and nothing
(We made some progress with this aspect for binary distribution).


On Mon, Feb 6, 2017 at 10:26 PM, David Case <> wrote:

> On Mon, Feb 06, 2017, Dave Cerutti wrote:
> >
> > Perhaps we should discuss ways to add features to the installation script
> > that will detect common errors or vulnerabilities we can foresee, then
> > prompt the user to take specific actions to rememdy them. Some of this
> is
> > already in place, such as suggestions to source and
> > when encountering certain problems. In the case of my python problem, it
> > would have been helpful for the installation to show me my actual
> > $PYTHONPATH. Should we make an effort to broaden the scope of these
> hints?
> General agreement here, although puts $AMBERHOME/lib... first
> in PYTHONPATH, so you presumably have some script that modifies PTYONPATH
> after this, which means it will be tough for our scripts to catch that.
> But overall, I'd like to push to make configure2 simpler, rather than
> more complex. I argued for this a few weeks ago (maybe in offline emails
> with Dan, Jason and Hai), without much success. But, just to get people
> thinking in advance of the upcoming meeting:
> 1. There are 4 mic* options that require use of the 2012 or later Intel
> compilers, yet are still listed as "experimental". Can they be
> simplified?
> Same for SSE_TYPES: is anyone still using this?
> 2. Given that Windows10 has a new and functional Linux subsystem, do
> we need to continue to support the -cygwin, -wine and -windows options?
> 3. Does anyone use -static?
> 4. Does anyone use -nosse?
> 6. Do we need -nosanderapi?
> 7. Do we need to support all three options for --python-install? (This
> was
> the subject of our previous email thread.)
> 8. Is anyone using the -netcdfstatic option?
> 9. Do we have to support -dragonegg?
> ...dac
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Received on Mon Feb 06 2017 - 20:30:03 PST
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