[AMBER-Developers] need suggestions about Amber12 build/test procedure

From: David A Case <case.biomaps.rutgers.edu>
Date: Tue, 14 Feb 2012 13:40:03 -0500

Hi everyone:

I'm trying to figure out the best behavior to have for the Amber12
install/test procedure.

Right now, the "install" part seems pretty good: the user runs configure,
then "make install" figures out what to install based on what the most
recent configure options were, and what is in the tree (i.e. whether or
not Amber itself is present). The configure script searches for any needed
updates and cleans the source directories in preparation for a new compile.

[Some current problems with PBSA will be going away soon.]

For testing, the same idea could be (but isn't currently) done: "make test"
could figure out kind of tests to run based on options used in the most recent
configure run.

The "problem" (maybe a false one) is that sometimes one would like to run
certain tests without re-running configure. I'm thinking maybe this should
be an "advanced" option: we can have targets like "test.serial",
"test.parallel", etc. available to those who know how to read Makefiles, but
not generally documented or recommended. Most users would run "make test"
right after "make install"; if they want some different tests, they would be
asked to re-configure. This seems safest to me, but I'm hereby soliciting
comments. Is there something better?

Note: for an absolutely complete installation, one would need to do all of the
following (with gnu as example):

   ./configure gnu
   make install
   make test

   ./configure -cuda gnu
   make install
   make test

   ./configure -mpi gnu
   make install
   export DO_PARALLEL=....
   make test

   ./configure -cuda -mpi gnu
   make install
   make test

Is this still too complicated? Will users understand that "make install" and
"make test" only do things called for by the most configure command? Is there
something better?

[To do: Dan and I need to figure out how to install and test things when
the -openmp option is passed to configure.]


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Received on Tue Feb 14 2012 - 11:00:03 PST
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