- Jun 03, 2019
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Gareth Tribello authored
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Giovanni Bussi authored
@gtribello I have to revert this since it fails on travis. Can you please fix it and add it again on v2.4 (then merge, as you did)? Thanks! This reverts commit ce4bbf4e.
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- May 30, 2019
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Gareth Tribello authored
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- May 27, 2019
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Giovanni Bussi authored
Check that METAD + TARGET + GRID_SPARSE works correctly.
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- Apr 02, 2019
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carlocamilloni authored
@chi2, @chi3, @chi4 and @chi5
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- Mar 19, 2019
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Giovanni Bussi authored
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- Dec 18, 2018
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Michele Invernizzi authored
* restyling for the reweighting c(t) calculation * fixed bug in multidimensional grid integration * fixed regtest for 2D reweighting * changed reweighting keywords and some doc
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- Dec 17, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
See #399
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- Nov 19, 2018
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Giovanni Bussi authored
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- Nov 18, 2018
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Giovanni Bussi authored
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- Nov 13, 2018
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Giovanni Bussi authored
I changed Plumed::invalid() to Plumed::makeInvalid() and added a new function Plumed::makeValid(). These names are more inline with stdlib names (e.g. make_shared), though with our conventions for capitalization. Hopefully there's no code yet using this (beta) interface. In addition, I made it possible to use a macro to change the behavior of the default constructor to makeInvalid(). This might be useful in python wrappers to avoid opening the library twice (python objects always use the "nullary" - default - constructor first).
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- Oct 15, 2018
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Giovanni Bussi authored
This bug was reported by Carol Simoes and fixed by Javi Iglesias. The fix requires resetting a regtest.
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- Oct 02, 2018
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Michael King authored
* Added Cosinus SwitchingFunction * fixed astyle * regtest cosinus switching function
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- Sep 27, 2018
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Giovanni Bussi authored
When using the C++ interface, this change remaps exception within plumed to a class that inherits from std::runtime_error. This allows them to be catched also from an MD code linked to a different C++ library. I also removed some cpp options, I think it is better to enforce exceptions to be managed in this way.
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- Sep 25, 2018
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Giovanni Bussi authored
Returned argument should be last.
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Giovanni Bussi authored
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Vojtech Spiwok authored
* flying Gaussian added * Update MetaD.cpp Making plumedcheck happy * Update MetaD.cpp Making plumedcheck happy again * Update MetaD.cpp Making plumedcheck finally happy * regtest for flying Gaussian * Update MetaD.cpp Adding flying Gaussian with parallel tempering. * Update MetaD.cpp * Flying Gaussian with Parallel tempering * Added PT to FG * PT for FG * PT for FG * PT for FG * pokus * Making patch to know from plumed.dat * Make patch know from plumed.dat * Make patch know from plumed.dat * Make patch to know from plumed.dat * Update GREX.cpp * Update GREX.cpp * Update PlumedMain.h * Update GREX.cpp * Update GREX.cpp * Update GREX.cpp * Update repl_ex.cpp * PTFG * oprava * blbost * blbost2 * flying gaussian with parallel tempering * PTFG * just Flying Gaussian without PT * just Flying Gaussian without PT 2
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- Sep 21, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Sep 18, 2018
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Giovanni Bussi authored
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- Sep 16, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
- Added many points to rt-lepton test - Added nandelta() function - Made definitions of delta(0) and step(0) equal to matheval Works both with and without ASMJIT
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Omar Valsson authored
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Omar Valsson authored
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- Sep 11, 2018
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Giovanni Bussi authored
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- Sep 10, 2018
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Omar Valsson authored
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- Sep 07, 2018
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Giovanni Bussi authored
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Omar Valsson authored
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- Sep 02, 2018
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Giovanni Bussi authored
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- Aug 27, 2018
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Giovanni Bussi 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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- Jul 12, 2018
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Gareth Tribello authored
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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
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Giovanni Bussi authored
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