- Sep 04, 2018
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carlocamilloni authored
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- Aug 28, 2018
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Giovanni Bussi authored
Fixed the initialization of some static data by treating them as static vectors and initializing them with a lambda function. In principle, this rules out possible problems arising when multiple threads call the decode function simultaneously for the the first time. The vectors are then declared as const for clarity.
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Giovanni Bussi authored
opMap is now constructed in a single statement. This avoids problems possibly arising with multiple threads accessing for the first time to this method simultaneously. opMap is then made const for clarity.
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Giovanni Bussi authored
It is not completely clear what would happen with multi threads. Since the function is not used anywhere, I just remove it.
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Giovanni Bussi authored
cc: @valsson
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- Aug 27, 2018
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Giovanni Bussi authored
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- Aug 07, 2018
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Benjamin Pampel authored
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- Aug 02, 2018
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Omar Valsson authored
* copying and adapting the FaMetaD code from the old version, still need to be tested * forgot keywords * fixed a few things in the FaMetaD * improved parsing, error msg, and log printing * moved updating of pace to update() * astyle fix * made FaMetaD work with current acc cacluations * regtest for FaMetaD * added printout of reading in of acc value * fixed a newline error in acc printout * added manual info for FaMetaD * astyle fix * removed not needed values from colvar file in rt * fixed a problem with restarting of FaMetaD * added rt for restarting of FaMetaD * add notes to the manual on restarting and acc factor * fix for restart regtest for fametad * added warning if restarting and not reading in acc from file * astyle fixes * Added a check to make sure that combing FaMetaD and MPI mwalkers is not allowed * changed error call to be consistent
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- Jul 26, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
Allows embedding a separate PLUMED instance.
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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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- Jul 24, 2018
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Giovanni Bussi authored
Using auto when creating a unique_ptr
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Giovanni Bussi authored
Using c++11 to initialize the map instead of calling a function everytime
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Giovanni Bussi authored
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Giovanni Bussi authored
This is to avoid potential clashes.
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- Jul 23, 2018
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Giovanni Bussi authored
I removed many cases that are not in practice useful. In particular, it won't be anymore possible to: - Link statically PLUMED if both "ar" and "ld -ro" do not work correctly. - Link runtime PLUMED is "ar" does not work correctly. Both statements are true only for installed PLUMED. Not installed plumed still uses object files. (see #352)
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- Jul 20, 2018
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Giovanni Bussi authored
All atoms were erroneously requested also after the first step.
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Giovanni Bussi authored
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Giovanni Bussi authored
Allow COMMITTOR to stop driver.
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- Jul 17, 2018
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Giovanni Bussi authored
when using DEBUG, detailed timers were always shown by mistake. Now they are only shown when using flag DETAILED_TIMERS
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Giovanni Bussi authored
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- Jul 16, 2018
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Giovanni Bussi authored
I added a configure flag --disable-absolute-install-name to allow OSX shared libraries to behave such as Linux libraries This will need DYLD_LIBRARY_PATH to be set, which is not a good idea. I have to add some documentation.
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Giovanni Bussi authored
On OSX, it is standard to hardcode the absolute path of a library in its install_name. On Linux, the standard behavior so to only hardcode the soname and let the system find the library. This actually requires setting LD_LIBRARY_PATH. I added the possibility to use ./configure --enable-absolute-soname to make Linux behave such as OSX. I took the occasion to simplify considerably the linking of shared libraries. Now the same command is used on Linux and OSX.
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Giovanni Bussi authored
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Giovanni Bussi authored
- do not set LD_LIBRARY_PATH on OSX - set LIBRARY_PATH also when dynamic libraries are disabled
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Giovanni Bussi authored
Allow avoiding rpath-link. In addition, it will make absolute sonames on linux possible (later commit).
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- Jul 13, 2018
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Gareth Tribello authored
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Giovanni Bussi authored
removed sentence about NOSPLINE https://groups.google.com/d/msgid/plumed-users/4bdade66-5dde-4748-b3c2-3c6155906b69%40googlegroups.com?utm_medium=email&utm_source=footer
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- Jul 12, 2018
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Gareth Tribello authored
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Giovanni Bussi authored
added syntax highlight in an example
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Giovanni Bussi authored
all -> allatoms physical -> mdatoms virtual removed See https://github.com/plumed/plumed2/pull/372
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- Jul 11, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
This will report an error instead of just crashing when an incorrect symbols is used
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Giovanni Bussi authored
@ hydrogens @ nonhydrogens See #195
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Giovanni Bussi authored
See #195
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Giovanni Bussi authored
@ water @ ions See #195
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Giovanni Bussi authored
@ nucleic (DNA or RNA) @ protein (protein) See #195
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