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0ae40c5967
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Add unit conversion in setup()
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2020-01-22 17:13:10 +01:00 |
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623e8078e3
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Fixed vfull tally bug
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2019-10-14 19:11:50 -07:00 |
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a517cffd8f
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Corrected differing syntax in fix_langevin.cpp
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2019-10-14 14:41:03 -07:00 |
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63c1ffd605
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Clean up langevin gjf documentation, fixed potential langevin gjf bugs
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2019-10-07 19:41:17 -07:00 |
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ca159b7b20
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Fix langevin removed gjf special message and adapted whitespace style
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2019-09-25 17:30:41 -07:00 |
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876a57209f
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resolve fsflag conflict fix_langevin
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2019-09-23 13:29:10 -07:00 |
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61f4a4c498
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add back fsflag fix_langevin
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2019-09-23 13:18:31 -07:00 |
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e51fc5a5bf
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remove comment to resolve conflict
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2019-09-23 11:54:27 -07:00 |
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9635d228c2
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switched fsflag for nvalues to reuse old name
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2019-09-23 11:53:03 -07:00 |
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a44f2cc3bb
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changed flag name in fix_langevin
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2019-09-23 11:48:54 -07:00 |
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d0d2797b41
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Fixed conflicts
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2019-09-23 11:46:16 -07:00 |
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0366a5aae9
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Fix langevin changed <utils.h> to utils.h
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2019-09-14 00:13:05 -07:00 |
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09b6794631
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Updated fix langevin errors and warnings as well as associated doc files. Updated fix langevin kokkos errors and warnings as well as associated doc files
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2019-09-13 23:25:48 -07:00 |
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c26b1d1839
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fixed indentations in fix_langevin.cpp
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2019-09-12 16:50:42 -07:00 |
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a948a34f8a
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added false positive, removed graphs from examples, updated langevin kokkos, improved diff readability in langevin
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2019-09-12 16:34:15 -07:00 |
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3b54eb6538
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finalized fix_langevin
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2019-09-10 15:41:09 -07:00 |
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8b7c0e13b3
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updated onsite velocity
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2019-08-23 18:34:43 -07:00 |
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3736fc2758
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fix gjf on site velocity
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2019-08-22 19:08:01 -07:00 |
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801c165653
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Added onsite GJF formalism
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2019-08-21 20:11:43 -07:00 |
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52a51ea470
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Simplified GJF formalism
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2019-08-21 19:14:08 -07:00 |
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f2068ece84
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restored regular langevin functionality
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2019-08-13 16:06:17 -07:00 |
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8078ac3849
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cleaned up src files
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2019-08-12 15:32:13 -07:00 |
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39050265c2
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Added gjf zero flag functionality and tbias functionality
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2019-08-11 20:23:57 -07:00 |
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ef3f382f61
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fixed tbias
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2019-08-07 17:27:35 -07:00 |
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55a7200246
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updates to src/fix_langevin.cpp
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2019-08-07 12:13:49 -07:00 |
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131d5f0e69
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Merge branch 'master' into lammps_gjf
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2019-08-07 12:09:22 -07:00 |
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f0f909996a
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Merge remote-tracking branch 'upstream/master'
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2019-08-07 12:03:33 -07:00 |
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14d3859605
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Added GJF-2GJ authors
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2019-07-24 20:08:00 -07:00 |
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b97e856bf2
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Tally works and example readmes addes
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2019-07-24 16:21:49 -07:00 |
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3ae8d5ea70
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debugging gjf tally
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2019-07-24 16:21:49 -07:00 |
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f4da632870
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recent change to gjf tally (not working)
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2019-07-24 16:21:49 -07:00 |
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e0454ce580
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updated gjf in fix_langevin
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2019-07-24 16:21:49 -07:00 |
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4a80edd75f
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updated fix_langevin and made example
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2019-07-24 16:21:48 -07:00 |
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68626f577b
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Merge branch 'master' into improve-include-consistency
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2019-07-12 19:59:56 -04:00 |
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08ed046a69
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Removed TEMPLATED_FIX_LANGEVIN ifdef
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2019-07-12 11:29:14 -06:00 |
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7967cb1133
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put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
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2019-07-03 06:16:16 -04:00 |
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31cbccda85
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continue cleaning up include file lists
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2019-06-29 09:37:44 -04:00 |
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8020f5b965
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remove warning messages when using 'tally yes zero yes' with fix langevin
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2019-02-14 18:54:59 +09:00 |
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b3a7a534a9
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make fix langevin correctly account for energy with 'zero yes'
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2019-02-14 18:54:59 +09:00 |
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e9bc939098
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Fix more unused parameter warnings (#1076)
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2018-08-23 12:22:44 -06:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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ee862d8bf5
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replace leading tabs
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2018-03-16 12:34:33 -04:00 |
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ae5764beac
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added functionity to lib interface
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2016-12-13 16:22:17 -07:00 |
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958e3e6a80
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sync with Git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15520 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-29 23:49:20 +00:00 |
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876b033ea8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-31 16:33:07 +00:00 |
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eebf110e02
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Further tweaked the flangevin issue
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14466 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-01-21 18:16:07 +00:00 |
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fe10d8c87b
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Removed flangevin==NULL check
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14462 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-01-20 17:29:40 +00:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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6106843d57
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13467 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-05-15 16:51:23 +00:00 |
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