- Apr 21, 2017
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Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. Notice that this commit is made on master branch after having merged with -s ours from branch v2.3 See #215
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Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. See #215
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Giovanni Bussi authored
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Giovanni Bussi authored
I added a script located in src that applies astyle to all source files and add them to git. This script can be invoked as `make astyle`. File .astyle.options contains the astyle command line options See #215
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Giovanni Bussi authored
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Gareth Tribello authored
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Gareth Tribello authored
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- Apr 13, 2017
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Gareth Tribello authored
Prior to this change a misuse of the LOWMEM keyword could cause segfaults. Now these cases crash with an error.
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Giovanni Bussi authored
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- Apr 12, 2017
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Gareth Tribello authored
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Gareth Tribello authored
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Giovanni Bussi authored
MOVINGRESTRAINT with TORSION
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Giovanni Bussi authored
It is difficult to remove the main timer, but at least I added a timer that makes sense Fixes #194
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- Apr 11, 2017
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Andrew White authored
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- Apr 10, 2017
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Andrew White authored
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- Apr 07, 2017
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Giovanni Bussi authored
[makedoc]
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Gareth Tribello authored
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Carlo Camilloni authored
[makedoc]
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- Apr 06, 2017
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
- Vim syntax for the awk file - Some information is given once per file now. - Registration of vessels and metrics is also logged. - Check that .h files do not include: * inc files (they are temporary) * external .h file (they might be not available when using plumed library). The latter is only notified now, since it must be accepted for mpi.h - Separately store documented actions/cltools/other. - Check that module type is correct. - Extensive doc for each check added.
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Apr 05, 2017
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Gareth Tribello authored
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- Apr 04, 2017
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Giovanni Bussi authored
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- Mar 31, 2017
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Gareth Tribello authored
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- Mar 30, 2017
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Giovanni Bussi authored
As requested by @gtribello (see #221)
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Giovanni Bussi authored
Also allow a hybrid syntax such as AT={1 @multi:{5 6 7} 2} In this case the first and third arguments are the same across replicas, whereas the second is 5/6/7 on the three replicas respectively
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- Mar 29, 2017
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Giovanni Bussi authored
Implemented syntax to allow simpler syntax with multiple replicas using an almost identical input file. Closes #221
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- Mar 28, 2017
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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
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Giovanni Bussi authored
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- Mar 27, 2017
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Giovanni Bussi authored
This is done in the following way: - Special value of biasfactor for non-well-tempered is -1.0 - When biasfactor=1, -F is stored instead of V In this manner the only change visible from outside is that HILLS file produced with non-well-tempered metad have biasfactor=-1 Addresses #220
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Giovanni Bussi authored
Allows specifying multiple BIASFACTORs in a single file. In addition, it triggers a citation to "altruistic" paper by Spiwok et al when using METAD with RECT and WALKERS_MPI. Notice that in this case the free-energy estimator is shared rather than the bias itself, so as to allow "altruistic" updates when walkers have different biasfactors (as in RECT).
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Giovanni Bussi authored
Related to e45b88f3
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Giovanni Bussi authored
Before c++11 we neede to use different timers on different systems. C++11 defined a high resolution chrono class that should be portable.
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