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2e45c84c6a
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Merge pull request #2655 from akohlmey/collected-refactoring
Collected small code refactoring changes
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2021-03-16 18:39:30 -04:00 |
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772190efd1
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Merge pull request #2657 from rbberger/refactor_meam_reader
Refactor MEAMC potential reader
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2021-03-16 17:14:34 -04:00 |
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3eb9b21713
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Merge pull request #2658 from akohlmey/more-unittests
Update and expand unit tests
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2021-03-16 16:59:14 -04:00 |
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c5a4488c23
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Merge pull request #2663 from masterleinad/kokkos_avoid_intrinsics
Avoid intrinsics KOKKOS/npair_kokkos
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2021-03-16 16:40:13 -04:00 |
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dc435d8188
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Improve indentation
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2021-03-16 17:53:41 +00:00 |
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1fae21622a
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remove trailing whitespace
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2021-03-16 13:37:15 -04:00 |
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ac32d907c0
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Avoid intrinsics KOKKOS/npair_kokkos
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2021-03-16 17:09:37 +00:00 |
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cf19197f79
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revert change causing memory corruption. we need extra space in the allocated string buffer.
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2021-03-16 10:03:22 -04:00 |
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eb90fcecb1
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simplify using utils::strdup()
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2021-03-16 09:39:45 -04:00 |
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1ef1a7d865
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simplify using std::string
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2021-03-16 09:39:28 -04:00 |
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b7759b0cdb
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use ValueTokenizer instead of sscanf() for safer parsing of custom processor grids
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2021-03-16 09:15:49 -04:00 |
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5d5fc4a04d
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simplify by using utils::strdup()
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2021-03-16 08:56:52 -04:00 |
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2f8770971c
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make use of utils::strdup() and simplify
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2021-03-16 01:17:10 -04:00 |
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3d67d1eee9
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simplify
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2021-03-16 00:50:29 -04:00 |
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68b6296f90
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accept negative numbers for group definition by id
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2021-03-15 21:53:27 -04:00 |
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154ae86469
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fix bug
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2021-03-15 21:42:43 -04:00 |
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f835d5e69e
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refactor utils::expand_args()
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2021-03-15 20:50:26 -04:00 |
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ece2433208
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use utils::strdup() for duplicating strings
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2021-03-15 17:55:19 -04:00 |
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a6a2879807
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add a few more tokenizer test cases for added use cases.
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2021-03-15 12:02:58 -04:00 |
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63110fd588
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replace use of strtok() with Tokenizer class
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2021-03-15 12:02:38 -04:00 |
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dbf7b9c24a
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simplify and get rid of strtok()
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2021-03-15 11:28:25 -04:00 |
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23e4078b4e
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use enumerator constants from base class
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2021-03-15 11:27:57 -04:00 |
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ffb86eb2ab
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fix bug
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2021-03-15 11:27:27 -04:00 |
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b13e5fa234
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simplify using std::string and utils::strdup(); get rid of strtok()
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2021-03-15 09:36:49 -04:00 |
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16387eda40
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Merge pull request #2659 from evoyiatzis/patch-2
Updating displace.mod
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2021-03-15 07:43:48 -04:00 |
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0f7913a665
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Fix token types and remove unused header
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2021-03-14 20:46:22 -04:00 |
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11ff1fecf9
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use ValueTokenizer to parse group range selector string with strict syntax check
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2021-03-14 19:10:44 -04:00 |
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4c17217ad2
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add unit tests for the exceptions thrown by ValueTokenizer when data is missing
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2021-03-14 17:28:03 -04:00 |
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6158802974
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add support for testing per-atom properties with fix property/atom
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2021-03-14 17:18:03 -04:00 |
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a6e6f43d55
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write a comment to the custom data file section with the column assignment
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2021-03-14 15:36:09 -04:00 |
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3642dcfedb
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use ValueTokenizer for parsing fix property/atom sections of data files
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2021-03-14 15:35:12 -04:00 |
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194a551590
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complete refactor of file/atomfile variable parsing code
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2021-03-14 10:45:07 -04:00 |
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14abdade03
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ValueTokenizer will throw a "Not enough tokens" exception, if trying to get the next value without one present
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2021-03-14 10:44:27 -04:00 |
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f72013c5db
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Update displace.mod
The pressure tensor was not computed as time-averaged quantity but as instantaneous value
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2021-03-14 12:36:46 +01:00 |
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59977d07ef
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fix unit test failure for non-verbose runs
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2021-03-14 05:00:22 -04:00 |
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5e18518f7a
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group tester covers now about 40% of group.cpp
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2021-03-14 00:49:35 -05:00 |
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0062645cbc
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check for Atom::molecule_flag instead of Atom::molecular when using molecule ID only
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2021-03-14 00:48:36 -05:00 |
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9be96fb96a
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add unit test for groups
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2021-03-13 22:53:03 -05:00 |
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0cdd433eca
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better error checking
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2021-03-13 22:52:37 -05:00 |
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7936a6296f
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simplify
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2021-03-13 22:52:25 -05:00 |
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11386097c6
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avoid strtok() when reading variables from file
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2021-03-13 21:00:09 -05:00 |
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3183c4bdb7
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avoid calling strtok() when reading per-atom data in data files
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2021-03-13 19:23:24 -05:00 |
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9c13361a17
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avoid calling strtok() in group command
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2021-03-13 18:33:42 -05:00 |
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e6def05178
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refactor parse_coeffs() function to avoid calling strtok()
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2021-03-13 18:09:36 -05:00 |
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882b221a17
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rename arg,narg,maxarg to avoid shadowing in command() function
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2021-03-13 17:35:49 -05:00 |
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a689c19047
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Refactor MEAMC potential file reader
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2021-03-12 15:54:20 -05:00 |
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8325740663
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add test for partition command
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2021-03-11 06:46:53 -05:00 |
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423772b1fa
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avoid strtok() when processing the "partition" command
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2021-03-11 06:46:40 -05:00 |
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af9321c4d8
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correct output
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2021-03-11 06:46:14 -05:00 |
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56e3962d9c
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Merge pull request #2648 from akohlmey/next_lammps_version
Update version strings for the next patch release
patch_10Mar2021
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2021-03-10 18:05:55 -05:00 |
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