At the developers' meeting, there were various suggestions for how to
handle the Amber/AmberTools split. This is a request for comments for some
ideas along this line.
Option 1:
unpack Amber into a tree headed at Amber-11.0/
unpack AmberTools into a tree headed at AmberTools-2.0/
Each would be a full and separate package. Users would set AMBERHOME
to the AmberTools-2.0 location, since Amber codes don't use such a
variable. Users would put both Amber-11.0/bin and AmberTools-2.0/bin
in their PATH.
Amber users would still need AmberTools, as in a package dependency.
Pros:
Simple to explain to users. We could upgrade AmberTools without
worrying about Amber. Amber tests and AmberTools tests would be
cleanly separated.
Having versioned directory names is more in line with gnu/linux software
practices.
We could support different compilers/OS's in AmberTools than in Amber;
the configure script and config.h file would not be required to be the
same. For example, we would probably not need to support pgcc for
AmberTools.
Cons:
Considerable code duplication: sqm, pbsa, rism, lib (others?) would
be present in both releases. Bug fixes would have to be made in two
places, using different patch files as the two codes diverge. If we
indeed have AmberTools releases not coordinated with Amber releases,
then we have the awkward situation that the functionality and results
for the same calculation (e.g. QM) are different in the two codes.
If we truly separate the two parts, we would need massive documentation
duplication as well as code duplication.
Hard for developers, since the tree that users would see is different
from the one we are developing on. (This is probably a minor concern.)
Psychologically, we weaken the perception that AmberTools is a "genuine
part of Amber". (This might be a rather important drawback; or maybe
not.)
Option 2:
Continue with the current model: both codes unpack into an amber11
tree, which AMBERHOME points to. We make sure that any updates to
AmberTools (either through bugfixes or an intermediate release) remain
compatible with Amber -- no more "jumping ahead" to a new directory
tree as we did with AmberTools-1.3.
Pros:
Doesn't have the "cons" of Option 1.
Cons:
Doesn't have the "pros" of option 1. Might be quite difficult to meet
the requirement that changes in AmberTools have to "work" inside the same
tree as Amber itself. Hard to keep licensing terms clear when code with
very different licenses reside inside the same tree.
Option 3:
Something different from the two listed above.
Comments? I'd like to get this figured out soon, since attempts to clean
up the installation (e.g. merge src/Makefile with src/Makefile_at) depend
on what we decide.
Please think hard about the branding and perception issues -- the other things
are mostly technical that we can probably solve.
....thx....dac
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Received on Sat Jan 30 2010 - 06:30:02 PST
