- Dec 17, 2018
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Giovanni Bussi authored
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- Oct 01, 2017
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Omar Valsson authored
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- Sep 16, 2017
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Gareth Tribello authored
* Added first working python interface * Tidied up python interface * Further simplification of python * Added example which should be deleted later * Added functions for getting values from plumed to python * Added regression test for python interface * Added mechanism to return exceptions from plumed to python * First commit of experimental stuff to catch exceptions in python correctly * Got rid of unecessarily duplicated method in PlumedMain * Fixed crazy MAC input encoding * Oops, had also broken the script.. * Removed debug messages. Works on Ubuntu Linux Linus rules. Apple sucks. * Fixed PlumedMain passing of data from plumed to outside code * Hard coded real precision for python interface - this should have been with the last commit * Added first go at working makefile for python interface * Added options to configure to build python interface from makefile * Small changes to where loading of python interface is done * Removed unecessary wrapper c++ function from python interface * Made python install work in a way that is consistent with the rest of plumed * Added pythonpath to travis.yml * Added installation of Cython to travis.yml * Added ifdef block to stop cppcheck throwing an error * Using uniqu_ptr for DataFetching object in PlumedMain * Added install command for numpy to travis * Added string to tell me whether plumed+python is being built * Small change in travis.yml file to see if I can get python compile working * Compilers for cython are now specified from Makefile.conf * Now printing stuff on environment to try to work out why linking doesn't work * A new attempt to fix the travis-ci issues * Got rid of troubling TRAVIS_PYTHON_FLAG * Small change to see if we can get this to work on travis * Now setting LDSHARED from LDSO in makefile * Added something to print everything in the python path when we run the python test * Fixed python path in travis.yml * Removed stuff for debugging configuration on travis * Customized conda install (for python) in travis.yml so that osx version is installed for osx and linux version is installed for linux * Set TMPDIR in .travis.yml to hopefully get osx to compile PLUMED + Python * Made it so that python interface is rebuilt when user does make install so that correct paths are used * Made it so that python interface is rebuilt in staging area during install procedure * Corrected regtest script so that python tests are dealt with the same as everything else
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- Sep 07, 2017
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hanatok authored
Add extended adaptive biasing force or dynamic reference restraining method
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- Sep 06, 2017
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hanatok authored
Add extended adaptive biasing force or dynamic reference restraining method
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- Sep 03, 2017
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hanatok authored
Add extended adaptive biasing force or dynamic reference restraining method
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- Mar 17, 2017
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Andrew White authored
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- Jan 26, 2017
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Carlo Camilloni authored
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- May 18, 2016
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Carlo Camilloni authored
the old one are still there for reference
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- Mar 11, 2016
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Carlo Camilloni authored
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- Nov 30, 2015
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Gareth Tribello authored
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- Jul 08, 2015
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Gareth Tribello authored
The idea is that we can move towards defining the adjacency matrix using some other measure of adjacency
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- Jul 02, 2015
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Gareth Tribello authored
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- May 01, 2014
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Gareth Tribello authored
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- Dec 06, 2013
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Gareth Tribello authored
The source code from crystallization allows you to calculate Q4 and Q6 parameters. You can also calculate local Q4 and local Q6 parameters and you create compound collective variables based on the relative orientations of internal vectors in adjacent molecules. Regtests for this functionality are reasonably thorough. Manual is not so great as yet
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- Jul 15, 2013
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Carlo Camilloni authored
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- Jun 10, 2013
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Davide Branduardi authored
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- Apr 19, 2013
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Gareth Tribello authored
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Gareth Tribello authored
Made .gitignore ignore regtests and src directories modules that are shipped separately to the plumed core
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- Jan 11, 2012
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Giovanni Bussi authored
They are in a directory regtest. See regtest/README file for some documentation. Presently they just work with simplemd, but we should at some point implement a driver and allow testing directly from the driver
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