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plumed / plumed2

Development version of plumed 2
https://www.plumed.org
GNU Lesser General Public License v3.0
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Automatic configure #46

Closed GiovanniBussi closed 10 years ago

GiovanniBussi commented 10 years ago

I had a look at autoconf some time ago. It is not really straightforward, but since the number of external optional libraries we are linking grows (matheval, almost, regexp, possibly molfile, what else...) it is probably a good idea to try to automatize the search and the setting of -D__PLUMED_HAS_WHATEVER macros.

carlocamilloni commented 10 years ago

I have looked at it and I think it is fine and a very good idea, maybe it is better to merge it now and then update it to include the configurations for mpi/almost and everything else.

GiovanniBussi commented 10 years ago

@carlocamilloni Thanks for checking. There are still a few things that I want to check, but I plan to merge it soon (a couple of weeks) on master. I would then remove the old way (./configure.sh with multiple choice) which I think has been proved to be not very user friendly - many people do mistakes with it.

GiovanniBussi commented 10 years ago

This is mostly done, and should be fully compatible with master branch. Also VMD plugins and lapack/blas are searched and respectively disabled or replaced with internal ones if not found.

I think it could be merged on master but I prefer not to do it now since I am leaving in these days. Feel free to try it!

@carlocamilloni To use MPI just state "./configure CXX=mpic++". For almost I need your help (I was not able to install almost...).

If I do not receive any complaint I will merge it on master (beginning of Jan).