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e4a3a518f7
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more use of fmtlib and std::string
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2020-06-25 22:50:38 -04:00 |
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63eab6e6d8
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Merge branch 'master' into patch-1
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2020-06-24 10:09:05 -04:00 |
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62ee8d41f3
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get rid of local buffers and snprinf()
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2020-06-04 16:41:24 -04:00 |
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dd11fb3964
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remove .c_str() and simplify output in several places
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2020-06-03 16:37:30 -04:00 |
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a6d2ae2ee0
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implement restart_reset flag for fixes in restart_global list
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2020-05-27 12:44:05 -05:00 |
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88bf503451
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Merge from master
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2020-04-30 08:17:05 -06:00 |
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ed9c8b4ea0
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reset Modify::n_timeflag in post_run() so we won't skip computes defined between runs
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2020-02-11 00:30:09 -05:00 |
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23b7adc9b2
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we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set
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2020-02-11 00:06:41 -05:00 |
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b3a7aa6541
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correct whitespace issue
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2020-01-22 17:48:50 -05:00 |
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d8ef5f6991
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added internal fix dummy command to enable more control of fix ordering
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2019-11-05 12:57:34 -07:00 |
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22288e06b7
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Merge branch 'master' into fix-compiler-warnings
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2019-10-25 14:07:50 -04:00 |
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dcb1b6500b
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allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
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2019-10-18 06:59:27 -04:00 |
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cad6293078
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use new utils::sfread() utility function in several classes
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2019-10-17 11:29:08 -04:00 |
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6833d6def6
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Merge branch 'master' into kim-simulator-models
# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
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2019-07-29 20:43:10 -04:00 |
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256531a29a
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put implementation header first for all remaining main folder source files
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2019-07-03 19:34:13 -04:00 |
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96744c4933
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more include file cleanup
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2019-06-30 15:53:17 -04:00 |
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483353a017
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Merge remote-tracking branch 'lammps/master' into kim-simulator-models
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2019-06-24 15:35:06 -05:00 |
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b53df3dd63
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disable optimization on functions building factories for many entries
this will speed up compilation and also avoid spurious warnings with gcc 4.4 and later
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2019-06-06 20:37:17 -04:00 |
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ce46d52c8a
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add new 'kim_style' command as front end for KIM simulator (and regular) models
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2019-05-24 10:23:26 -04:00 |
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d640c712f8
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apply new utility function to most places creating new styles
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2019-04-07 21:18:20 -04:00 |
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8a384df5c3
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use utils::strmatch() instead of strncmp()
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2019-03-27 06:19:42 -04:00 |
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0e213b80e9
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reorder operations in init() to fix a bug with compute chunk/atom deleting a fix
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2018-10-25 08:23:10 -06:00 |
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b481af51d6
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add pair_style deprecated and some tweaks for fix style
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2018-10-02 16:26:20 +02:00 |
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ca04e8f31c
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use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
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2018-09-06 02:57:53 -04:00 |
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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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01051e4cb1
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refactoring of neighbor history
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2017-10-10 16:53:51 -06:00 |
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e91e505fb3
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remove dependence of dump modify 'at' and 'append'
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2017-10-06 09:44:29 -06:00 |
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7a90eef527
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Merge pull request #668 from ovilab/modify_deallocation_fix
Fixed proper deletion of fixes if fix is NULL
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2017-10-05 17:00:10 -06:00 |
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8d384b9149
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whitespace cleanup
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2017-10-02 15:03:48 -04:00 |
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23e283f135
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Fixed proper deletion of fixes if fix is NULL
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2017-09-27 16:20:07 +02:00 |
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09ad293425
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remove dead code
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2017-07-05 15:04:35 -04:00 |
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f670dba3d0
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3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
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2017-07-03 14:24:16 -06:00 |
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3a01836325
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simplify code for rigid body overlap checks
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2017-06-05 16:39:17 -04:00 |
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90ca0852c7
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use "body" list via Fix::extract() to correctly identify atoms in bodies
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2017-06-05 15:48:23 -04:00 |
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95d6f05a76
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add 3 APIs to Modify for checking if atoms overlap with any rigid fixes
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2017-06-05 12:41:37 -04:00 |
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99a68e487f
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fix suffix style handling bug for adding fixes and computes
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2017-05-25 02:01:04 -04:00 |
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dcede304df
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changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
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2017-03-21 08:56:37 -06:00 |
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f6a819580c
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pair TIP4P bug fix for cutoffs >> box size
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2017-01-06 09:57:27 -07:00 |
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f509f133af
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patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package updates
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2016-12-13 17:14:28 -07:00 |
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04f5eadcf1
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added LAST option to dump_modify thresh, more restart info printed out to screen
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2016-10-11 12:39:52 -06:00 |
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b190abea39
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sync with GH
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-08 20:20:32 +00:00 |
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083ff54c0c
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small bug fixes
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15527 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-31 20:26:15 +00:00 |
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89b839056c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15335 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-16 22:14:24 +00:00 |
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3f802d97c9
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15286 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-12 22:35:56 +00:00 |
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50ac419d3f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15159 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-06-08 23:15:55 +00:00 |
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0288bdba40
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15147 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-06-07 18:03:42 +00:00 |
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6334768dd1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15057 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-13 15:46:48 +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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cee848f948
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-22 22:06:49 +00:00 |
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269bff4b14
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13344 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-03-31 18:47:58 +00:00 |
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