7b3adb3f1a
must always initialize jtag
2022-01-29 17:09:40 -05:00
cd16556256
add missing break statements.
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@GenieTim this bug may have tainted your results. you would always get the energy value for any of the dx, dy, dz keywords
2022-01-22 17:13:54 -05:00
74577fa584
Fix issue where direction correction in compute pair/local might not have been correct
2021-11-19 08:08:07 +01:00
4b6090a8cb
Add direction consistency check to pair/local too
2021-11-18 19:28:51 +01:00
36e4e3e746
Add ddx, dy and dz computes to compute bond/local and property/local
2021-11-18 17:22:32 +01:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
378474c4e6
more include file cleanup suggested by IWYU
2019-06-28 02:07:18 -04:00
8820467a8b
fix wrong column size assignment bug when using optional arguments in some local computes
2019-04-03 15:15:40 -04:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
7dc380b113
insure compute pair/property local will use a copy of granular neigh list
2017-06-21 12:44:35 -06:00
ae5764beac
added functionity to lib interface
2016-12-13 16:22:17 -07:00
083ff54c0c
small bug fixes
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15527 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-31 20:26:15 +00:00
2993aec312
sync with Git
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15519 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-29 22:52:03 +00:00
0659a1fc5a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15351 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 22:10:50 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
8a10c55a3b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 19:39:28 +00:00
4a975dd8cf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:49:20 +00:00
72ac6ea854
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12956 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:43:48 +00:00
731f4e4674
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12669 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-30 16:42:14 +00:00
2516600403
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12579 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-30 23:20:03 +00:00
80c69a6b56
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12526 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-23 13:39:58 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
1217612ab6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7761 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-13 15:33:29 +00:00
f823c6e4fc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7247 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-01 00:19:01 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
aedbb28b6c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6486 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-30 20:10:18 +00:00
eb7d288360
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5896 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-04-05 19:10:43 +00:00
1f2a7add78
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-26 00:50:29 +00:00
fbb475b9cd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-25 21:13:51 +00:00
c6d34a26f6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4327 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-21 14:49:05 +00:00
ec8f378ff3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3601 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-12-21 22:41:53 +00:00
