- Jan 13, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Now upon rewind file is moved on a backup name (bck.last.xxx). This is to have a recover file in case of crashing while checkpointing
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- Jan 10, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
I merge the patch --save-originals stuff on v2.0. I am using it a lot and I think it is stable enough to go to v2.0. This will allow to modify gromacs patch also in that version. Conflicts: patches/patch.sh
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- Jan 08, 2014
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Giovanni Bussi authored
Mode is redundant since: * read or write can be decided depending if file is IFile or OFile * append/non-append is decided based on RESTART option
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Giovanni Bussi authored
Includes restart with METAD, READ and PRINT, and --multi
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Giovanni Bussi authored
Files with gz extension are transparently compressed and decompressed. Closes #17
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- Jan 07, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
There is a new function that is called after every regtest, before comparing with reference. Can be used if files produced by plumed need further post-processing
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Giovanni Bussi authored
Added diagnostic
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jan 03, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Possibility to set hills height using TAU as in the original well-tempered metadynamics paper. Addresses #56
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Giovanni Bussi authored
There is no reason to avoid these values. Addresses #56
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Giovanni Bussi authored
(this file was removed)
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Conflicts: user-doc/extract A large portion of extract was rewritten on master, I just redid the change I did on fix-69
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Giovanni Bussi authored
I updated doxyfile to latest doxygen version. I also enables the search engine. This required a small fix on the extract script so that "action" pages receive a proper name for the index.
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Giovanni Bussi authored
I removed many graphs that were probably not useful and were cluttering the output. Moreover, I enabled the search engine and added an alphabetic list of classes (classes -> class index)
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Giovanni Bussi authored
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Giovanni Bussi authored
Needed to have proper regeneration of links when new .h files are added. I also added several comments.
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Giovanni Bussi authored
Instead of using links to other source directories we now use explicit include files. The approach is more robust. Closes #69
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- Jan 02, 2014
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Giovanni Bussi authored
Now __PLUMED_INTERNAL_LAPACK and __PLUMED_INTERNAL_BLAS are used as synonimous macros, consistently with the fact that either both lapack and blas are internal or external
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Giovanni Bussi authored
Conflicts: user-doc/Installation.txt
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
All libraries can be switched off with ./configure --disable-name This allows testing or removing libraries that are known to be buggy or problematic. Notice that when lapack/blas are off, internal versions are used (plumed does not work without them). Also notice that when mpi search is on standard mpi compilers are searched for before non-mpi ones. Thus, to configure with mpi just type: ./configure To configure without mpi use: ./configure --disable-mpi I made this change since mpi is commonly needed and there is no expected drawback from using mpi.
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- Dec 20, 2013
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Carlo Camilloni authored
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Giovanni Bussi authored
mostly for testing
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Giovanni Bussi authored
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