- 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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- May 07, 2019
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carlocamilloni authored
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- Apr 02, 2019
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carlocamilloni authored
@chi2, @chi3, @chi4 and @chi5
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- Mar 29, 2019
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carlocamilloni authored
now an option to avoid clearDependecies. This allows to have in a single class actionAtomistic and actionWithArguments and actually use them together this is used in Action build on MetainferenceBase where requestAtomst(atoms, false)
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- Mar 19, 2019
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Giovanni Bussi authored
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- Jan 25, 2019
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carlocamilloni authored
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carlocamilloni authored
This add some incompatibility with all former implementations but is far easier to use
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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
@tetsuyamorishita Regtests See #422
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
See #399
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- Dec 08, 2018
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
and improved regtests
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carlocamilloni authored
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carlocamilloni authored
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- Nov 27, 2018
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carlocamilloni authored
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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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- Nov 10, 2018
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carlocamilloni authored
now covered by the regtest better
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- Oct 28, 2018
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carlocamilloni authored
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carlocamilloni authored
and SCEXP to SCALEINT
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carlocamilloni authored
todo: - gpu should only be run by master - add documentation
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- Oct 24, 2018
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carlocamilloni authored
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- Oct 23, 2018
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carlocamilloni authored
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- Oct 17, 2018
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carlocamilloni authored
but results are very different on cpu or opencl backends
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- Oct 16, 2018
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carlocamilloni authored
in particular a gpu version of SAXS is added in ISDB this is just a SAXS collective variable implemented to run on GPU a regtest is added. This was implemented with an old version of arrayfire so it should be checked wheter it can be made more modern a regtest is also added
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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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Giovanni Bussi authored
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