[AMBER-Developers] recent changes to the master branch at git.ambermd.org

From: David A Case <dacase.chem.rutgers.edu>
Date: Tue, 1 Aug 2017 17:16:45 -0400

Some of you may have noticed teething pains in the recent merge of the
CMake branch into master. I think most of those are over now, but here
are a few comments:

1. As noted at the last developers' meeting, CMake has the potential
to improve and standardize a lot of the complex build procedure for Amber.
See Jamie's extensive documentation on the Amber wiki:


[See the "quick start" part; note especially that you need version 3.1
or greater of cmake.]

2. Most of you for the present should continue to configure and build
in the usual way, but if you want to play with CMake, please do so.
We're still working on the best way to integrate the test suite. So, for
now, there are two parallel build schemes. I'm hoping we can feel confident
enough by next Spring to go with CMake for the AmberTools18/Amber18 release,
but we'll see what happens.

3. You may find that git reports conflicts or problems if you try a "git pull"
in the master branch. The most straightforward thing is to save any
uncommitted work you have, and do a "git clean -f -x d" in your working
directory, or (if it's needed) re-clone from git.ambermd.org. Note that
you need to follow the submodule instructions if you've not been doing that:


4. The test cases seem to me to be in about their usual state: depending
on the machine/compiler you have, there will be a few failures. Most
are roundoff that we haven't addressed yet, but a few are not. Now might
be a good time to squash as many of these are you can.

Thanks to Jamie Smith for a lot of hard work that went into this, and for
patiently answering lots of emails


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Received on Tue Aug 01 2017 - 14:30:02 PDT
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