- Feb 26, 2019
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Giovanni Bussi authored
I think the inclusion of numpy headers was related to non used variables forgotten from an intermediate implementation. I just removed them. In this manner it is not necessary that numpy is already installed when plumed extension is compiled. Numpy would be anyway required to run our test.
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- Feb 19, 2019
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Giovanni Bussi authored
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- Jan 30, 2019
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carlocamilloni authored
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- Dec 18, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
(@gtribello noticed this is #423)
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Giovanni Bussi authored
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Giovanni Bussi authored
provided by @tetsuyamorishita Closes #422
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- Dec 17, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
@@tetsuyamorishita please fill the module documentation with some text. Thanks!
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Giovanni Bussi authored
@tetsuyamorishita I merged all your commits into a single one. Notice that I reimplemented the Communicator function that you needed (Max) together with a few others (Min and Prod). See #422
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- Dec 15, 2018
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Gareth Tribello authored
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Gareth Tribello authored
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- Dec 14, 2018
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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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- Dec 07, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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carlocamilloni authored
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- Nov 30, 2018
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Giovanni Bussi authored
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- Nov 09, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Nov 03, 2018
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Giovanni Bussi authored
As of PLUMED 2.4.1, an error is triggered when aligning using a pdb file with zeros in the last column. I here fix the provided pdb file. See this: https://groups.google.com/d/msgid/plumed-users/4e2f69b8-1b2d-4bd3-a2e3-ecdfeef65d77%40googlegroups.com?utm_medium=email&utm_source=footer
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- Oct 16, 2018
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carlocamilloni authored
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- Oct 15, 2018
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
close #380
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carlocamilloni authored
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- Sep 25, 2018
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carlocamilloni authored
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- Sep 21, 2018
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Giovanni Bussi authored
Closes #354
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- Sep 05, 2018
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carlocamilloni authored
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- Sep 04, 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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- 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 13, 2018
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Giovanni Bussi authored
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- Jul 12, 2018
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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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- May 12, 2018
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Giovanni Bussi authored
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