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55da46f3e3
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add ArgInfo support to some dump styles
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2021-02-01 10:12:03 -05:00 |
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fae6fef1ac
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add tests for DNAME/INAME argument references
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2021-02-01 09:39:13 -05:00 |
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3b9f3d989e
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IDs are immutable strings
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2021-02-01 09:08:07 -05:00 |
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660572a0e6
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add support for processing "d_" and "i_" for DNAME and INAME, respectively
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2021-02-01 09:07:15 -05:00 |
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6d2d3cc33b
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translated the final compute style to use ArgInfo
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2021-02-01 08:01:11 -05:00 |
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26ea789834
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add some documentation for the programmer guide and doxygen decorations
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2021-01-31 23:06:59 -05:00 |
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d5e6bcd9d3
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correctly check for index and dimensionality
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2021-01-31 22:13:43 -05:00 |
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99184eb653
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correctly use index and dim
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2021-01-31 22:06:06 -05:00 |
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2882208e0b
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must report index1 as 0 for type == ArgInfo::NONE
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2021-01-31 22:05:33 -05:00 |
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0f49ce81c7
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convert some more files
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2021-01-31 21:47:55 -05:00 |
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03136ed3e3
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two example cases of using the ArgInfo class
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2021-01-30 00:51:06 -05:00 |
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c1742aa3d1
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add unit tests for ArgInfo class
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2021-01-30 00:50:15 -05:00 |
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10834321b0
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ArgInfo class for simpler parsing of compute, fix, variable references
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2021-01-30 00:49:57 -05:00 |
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222d842b45
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Merge pull request #2435 from sramirezh/adding_new_pair
Adding new Wang-Frenkel potential pair style
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2021-01-29 16:22:39 -05:00 |
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830ca32fa8
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Merge pull request #2479 from james1123581321/master
Updated AGNI pair files and added new AGNI force fields
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2021-01-29 15:41:08 -05:00 |
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03e7edd38f
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Merge pull request #2565 from prs513rosewood/explicit_netcdf_error
Explicit netcdf dumper error message when trying to append to non-existant file
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2021-01-29 15:00:01 -05:00 |
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759ac0ddd9
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Merge pull request #2564 from akohlmey/detect-utf8-multibytes
Detect UTF-8 multibyte characters input and replace with ASCII equivalents where known
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2021-01-29 13:02:34 -05:00 |
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9a9e7759e4
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Merge pull request #1 from akohlmey/adding_new_pair
Additional changes for LAMMPS pull request #2435
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2021-01-29 11:24:59 -05:00 |
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21eab7affa
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Merge pull request #2566 from hocky-research-group/fix-python-bug
Fixed bug in get_thermo_data in parsing log files with multiple run() commands
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2021-01-29 10:13:49 -05:00 |
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8d2652fa7a
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Merge pull request #2540 from stanmoore1/kk_update_3.3.0
Update Kokkos library in LAMMPS to v3.3.1
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2021-01-29 09:11:27 -05:00 |
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083c098171
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fix spelling ( https://en.wiktionary.org/wiki/existant )
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2021-01-29 09:09:36 -05:00 |
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9f8857cd47
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Merge pull request #2567 from stanmoore1/auto_sync
Fix sync/modify issue in Kokkos atom_vec
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2021-01-29 08:33:29 -05:00 |
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b2d5c32cba
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Fix sync/modify issue in Kokkos atom_vec
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2021-01-28 14:56:51 -07:00 |
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51ac5e34ee
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make name of include guard consistent with file name
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2021-01-28 04:12:39 -05:00 |
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740ae28e3d
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address spelling issues
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2021-01-28 03:59:30 -05:00 |
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9c630d9906
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scale down image
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2021-01-28 03:59:19 -05:00 |
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8260fbd344
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add unit test for wf/cut pair style
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2021-01-28 03:48:39 -05:00 |
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cd6ebec652
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fix incorrect data type (double vs int) in restart and data file handling
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2021-01-28 03:46:46 -05:00 |
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ef351bc9a6
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simplify using the powint() function by importing the MathSpecial namespace
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2021-01-28 03:46:09 -05:00 |
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dac0a685e1
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remove dead code
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2021-01-28 03:45:15 -05:00 |
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e3cc058c74
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reformat to have shorter lines
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2021-01-28 03:43:56 -05:00 |
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cafabbd550
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Merge branch 'adding_new_pair' of github.com:sramirezh/lammps-Developing into adding_new_pair
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2021-01-28 03:09:45 +00:00 |
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191a91caa2
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imported math_special
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2021-01-28 03:08:53 +00:00 |
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46984f69ee
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Added the potential comparison with LJ
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2021-01-27 21:39:52 -05:00 |
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458120bdd5
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Merge branch 'adding_new_pair' of github.com:sramirezh/lammps-Developing into adding_new_pair
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2021-01-28 02:23:37 +00:00 |
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0f31cfc554
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corrected the documentation
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2021-01-27 21:21:23 -05:00 |
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10af9fbb7d
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Merge branch 'adding_new_pair' of github.com:sramirezh/lammps-Developing into adding_new_pair
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2021-01-28 01:58:57 +00:00 |
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3ed1aa3a72
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replaced pow by powint
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2021-01-27 20:57:46 -05:00 |
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9ceef78bec
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included inumeric instead of numeric
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2021-01-28 01:35:15 +00:00 |
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21cd69b5d7
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Changed the header
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2021-01-28 01:31:36 +00:00 |
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6e43ccf32b
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Fixed bug in get_thermo_data where columns is set to None instead of an empty list
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2021-01-27 19:41:24 -05:00 |
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0df55bb3b6
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Merge branch 'adding_new_pair' of github.com:sramirezh/lammps-Developing into adding_new_pair
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2021-01-28 00:40:12 +00:00 |
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4925243d7e
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corrected mistake with the link
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2021-01-28 00:36:42 +00:00 |
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c6b8b9e8fe
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moved the potential to user-misc
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2021-01-28 00:36:42 +00:00 |
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11841bf638
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created the pair style files
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2021-01-28 00:36:42 +00:00 |
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ddcde9c2a5
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Updated the user-misc readme
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2021-01-28 00:36:42 +00:00 |
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6ba9ebe9b8
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added the pair to pairs style doc
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2021-01-28 00:36:42 +00:00 |
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d295ab9296
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Added the pair documentation
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2021-01-28 00:36:42 +00:00 |
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1f6539934c
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added the pair to the commands
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2021-01-28 00:36:42 +00:00 |
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e67977377b
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Added the documentation
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2021-01-28 00:36:42 +00:00 |
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