- Jun 12, 2013
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Gareth Tribello authored
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Carlo Camilloni authored
to reflect the implementatin of INTERVAL and ALPHABETA
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Carlo Camilloni authored
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Carlo Camilloni authored
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- Jun 11, 2013
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Carlo Camilloni authored
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Carlo Camilloni authored
and added the doxygen part
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- Jun 10, 2013
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Carlo Camilloni authored
also with grid but without splines (automatically deactivated).
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Davide Branduardi authored
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Davide Branduardi authored
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- Jun 09, 2013
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Davide Branduardi authored
Now the stride for the neighbor lists in the path implementation are in timesteps. By now this means that PATHMSD and PROPERTYMAP are defined with e.g. NEIGH_STRIDE=5
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Davide Branduardi authored
Now, for consistency, the time units of SIGMA in METAD for the ADAPTIVE=DIFF scheme is in timesteps to be consistent with the rest of the program. Documentation, printout and regtests are done.
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- Jun 04, 2013
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Giovanni Bussi authored
uninitialized variable (from last commit)
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- Jun 03, 2013
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Giovanni Bussi authored
Now the code crashes in the following cases: 1. An exchange is attempted on a step where neighbor list for COORDINATION (or DHENERGY) are not updated 2. An exchange is attempted and neighbor list for PATHMSD or PROPERTYMAP are enabled. The second should be fixed better to allow using strides for lists which are divisor of the stride between steps. The better thing will likely come later, at least the code is safe now.
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- May 31, 2013
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Giovanni Bussi authored
(suggested by candrewn@gmail.com)
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- May 29, 2013
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Giovanni Bussi authored
(unused variable)
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Giovanni Bussi authored
This allows a clean build also without a fortran compiler
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Giovanni Bussi authored
There was a bug when reading cubic cells (Pointed out by Sergio Decherchi)
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- May 28, 2013
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Giovanni Bussi authored
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- May 23, 2013
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Giovanni Bussi authored
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- May 21, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
It was wasting space (especially the developer one) and anyway improperly formatted. Could be readded later if we fix formatting.
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- May 20, 2013
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Giovanni Bussi authored
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- May 17, 2013
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Giovanni Bussi authored
It is now possible to install plumed with "make install". Installation is done just copying most files (e.g. obj needed for patching) and fixing hardcoded paths. The advantage is that it is possible to fix a location with environment variables PLUMED_PREFIX (e.g. /opt/local/) and a suffix with PLUMED_LIBPREFIX (e.g. 2.0.0). This will help in installing multiple plumed versions in the same path. Moreover, also include files are copied to e.g. /opt/local/include/plumed, so that it is possible to use the plumed tools library as a normal system library
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- May 16, 2013
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Giovanni Bussi authored
cppcheck
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Gareth Tribello authored
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Gareth Tribello authored
For some reason on my local linux machine doxygen does not replace the variables $extrastylesheet and $relpath in the PlumedUserHeader.html file. As we are not using these variables I deleted them from the header files. I think this will cause problems if we ever choose to use a custom css file for the documentation or if we use the CREATE_SUBDIRS option. I cannot imagine that we will ever use these options but I thought I would mention these problems in the log.
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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- May 15, 2013
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
This was a bit of flexibility that I was using in VolumeSubcell. I would like to remove it as I think it conceals what you are doing. In other words it causes you to make mistakes
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Gareth Tribello authored
The old VolumeSubcell did not have translational invariance. This has been resolved in around by adding a reference atom about which we integrate the density. VolumeSubcell has been removed as it is not yet working. Also changes were required in vesselbase to make the numerical derivatives of these "bridged" quantities work.
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- May 14, 2013
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Giovanni Bussi authored
(suggested by Paolo Raiteri)
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Giovanni Bussi authored
clang -Wdocumentation
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- May 11, 2013
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Carlo Camilloni authored
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- May 10, 2013
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Davide Branduardi authored
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Giovanni Bussi authored
clang -Wdangling-else
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