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f2ddf828e4
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update colvars to version 2016-08-10
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2016-08-10 09:03:25 -04:00 |
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aef16fed2a
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2016-08-10 07:26:12 -04:00 |
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3eba86e650
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builtins module doesn't seem to exist in some older python 2.x installations. try without.
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2016-08-09 20:57:28 -04:00 |
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791e56039c
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Merge branch 'merge-pull-133' into lammps-icms
From Richard Berger:
updates for python wrapper
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2016-08-09 19:40:22 -04:00 |
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77ce967888
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Merge branch 'python_interface_enhancements' of https://github.com/rbberger/lammps into merge-pull-133
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2016-08-09 19:36:24 -04:00 |
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3349f7e143
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15466 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-09 23:25:06 +00:00 |
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0ab96350f0
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python2/3 portability changes suggested by futurize -1
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2016-08-09 18:36:29 -04:00 |
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de2b6cf6bd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15465 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-09 20:45:02 +00:00 |
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ae3f4173c0
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apply changes suggested by futurize -1 -2 for improved python 2/3 compatibility
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2016-08-09 16:04:17 -04:00 |
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8d2fc6b14f
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perform stage 2 of python2/3 compatibility conversion with futurize
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2016-08-09 16:00:28 -04:00 |
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2495bee1d8
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process with futurize -1 to increase its portability.
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2016-08-09 15:50:41 -04:00 |
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ad652c9b82
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port changes to lj/sf/dipole/sf to lj/sf/dipole/sf/omp
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2016-08-09 10:30:43 -04:00 |
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0369d79c39
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change pair_coeff syntax for lj/sf/dipole/sf to be backward compatible and trigger error when using an old executable
also print warning about incomplete single() method, when used
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2016-08-09 10:28:16 -04:00 |
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6c8d3ed4e8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15463 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-09 14:10:55 +00:00 |
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ae691ab786
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import updated pair lj/sf/dipole/sf files from sam genheden
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2016-08-09 09:33:15 -04:00 |
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e55875a5a4
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Merge branch 'balance-doc-fix' of https://github.com/ibethune/lammps into merge-pull-132
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2016-08-09 09:25:08 -04:00 |
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96e415ad8a
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2016-08-09 07:01:22 -04:00 |
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39b643a94b
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Allow setting the position of atoms
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2016-08-09 04:11:42 -04:00 |
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0a75617f4d
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Return 2D vectors in 2D cases
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2016-08-09 04:11:05 -04:00 |
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c17e700e86
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Fix resource leak
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2016-08-09 04:08:01 -04:00 |
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550be1d512
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15462 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-08 19:41:43 +00:00 |
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3b8ecd5c06
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Fix typo
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2016-08-08 14:55:58 +01:00 |
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563e069971
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15461 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-08 13:50:31 +00:00 |
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17e8e9a9c9
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15460 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-08 13:48:22 +00:00 |
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056ff192c6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15459 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-08 13:47:55 +00:00 |
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459db2eb6b
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update colvars library to version 2016-08-05
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2016-08-07 09:54:20 -04:00 |
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93554fac5e
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plug small memory leak
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2016-08-06 23:43:10 -04:00 |
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7abc061bf7
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update documentation for refactored load-balancing
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2016-08-06 23:31:42 -04:00 |
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797c6dc2dd
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remove upper limit for weigh factor on neighbor list and time weights
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2016-08-06 22:49:23 -04:00 |
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5405622f3b
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add new imbalance module store, which allows to store weights in an atom property
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2016-08-06 22:48:59 -04:00 |
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280aef55d2
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convert from using fix property/atom to using fix store
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2016-08-06 19:31:09 -04:00 |
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b3bd35c7be
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whitespace cleanup
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2016-08-06 19:30:17 -04:00 |
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fcba14a0aa
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properly handle the case of neighbor lists never been computed before
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2016-08-06 15:47:01 -04:00 |
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c00aa3c600
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plug small memory leak
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2016-08-06 15:11:30 -04:00 |
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529417f86c
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simplify and correct logic to pass weight to balancer algorithms
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2016-08-06 14:40:58 -04:00 |
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6a519e5eef
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correct string hanlding with building custom property label
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2016-08-06 14:40:24 -04:00 |
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4c26534245
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we cannot add a fix while creating a fix. move fix addintion to Fix::init()
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2016-08-06 14:39:09 -04:00 |
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1da862b440
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rewrote balancing to use per-atom data stored via fix property/atom
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2016-08-06 13:21:32 -04:00 |
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4b3783d18c
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custom property names should be compatible with string literals
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2016-08-06 13:20:48 -04:00 |
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62443e27bc
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Merge branch 'lammps-icms' into balance-refactor
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2016-08-06 07:24:07 -04:00 |
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78b47137ba
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2016-08-06 07:22:53 -04:00 |
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0029040f11
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15456 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 22:12:27 +00:00 |
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decd072117
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15455 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 20:58:38 +00:00 |
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30d6007565
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15454 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 20:45:14 +00:00 |
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390b492d08
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15453 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 18:28:23 +00:00 |
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9a3b988b2b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15452 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 18:28:02 +00:00 |
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36a0c644a9
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Attempted to straighten out italics
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15451 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 18:21:12 +00:00 |
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96a73d51cd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15450 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 18:16:10 +00:00 |
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1780c86b86
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Fixed error in ave/time version
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15449 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 17:53:52 +00:00 |
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32c8c9d63e
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clarified energy contribution to minimization energy
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-05 16:27:48 +00:00 |
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