dfb18caf5a
simplify using utils::strdup(), update order of include files
2021-03-27 16:25:55 -04:00
2777eafe98
small fix for previous fix for fix pour and fix deposit
2021-03-05 14:15:59 -05:00
135099e23f
next_reneighbor must be initialized in setup_pre_exchange()
2021-03-05 06:08:06 -05:00
2f4fc31696
since nfirst stores the timestep, it must be a bigint
2021-03-05 06:07:36 -05:00
656b7eac8b
correctly report number of constrained bonds and angles
2020-10-26 18:49:09 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
55704368d0
include updates for commonly used packages
2020-09-03 01:45:05 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
96d943513e
more output cleanup in MISC, MLIAP, MOLECULE, and POEMS
2020-06-29 11:48:54 -04:00
2b39c9968f
Merge pull request #1913 from jrgissing/molecule_template_moleculeIDs
...
Molecule template: molecule-IDs and fragments
2020-03-18 20:31:29 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
73186e4d26
correction to molecule-ID-increment logic
2020-03-08 16:06:49 -06:00
1110124627
let 'fix deposit' know about molecule template molecule IDs
2020-03-06 22:04:16 -07:00
9ed987c255
minor changes to syntax and documentation of fix deposit orient
2020-01-13 13:15:17 -07:00
e8d11931ec
merged in current master
2020-01-13 10:34:31 -07:00
877329c1e4
rename rflag to orientflag to be consistent with documentation and more readable
2019-10-08 16:35:50 +02:00
ff991c4c53
Added new keywords orientation rx ry rz to restrict random rotation
2019-09-24 15:10:47 -04:00
25c3a452f2
Added New keywords rotation rx ry rz to fix_deposit
2019-09-18 17:29:45 -04:00
e5af9db84c
clean up includes in MC and MISC package
2019-07-07 11:49:13 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
f73c848ee4
detect and error out when timestep was reset when restarting fixes atom/swap, gcmc, or deposit
2019-05-31 00:31:36 -04:00
4243af30d7
properly store 64-bit integers for next_reneighbor into double type buffers for restarts of fixes
...
also store number of attemps and number of successes in restart and retrieve those from it
2019-05-31 00:23:12 -04:00
71e1867dd2
move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
2018-05-10 00:50:20 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
44841f6891
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
2017-03-23 15:31:27 -06:00
1ff75eaba2
Initialized pointers in MISC and MOLECULE
2016-11-07 17:15:48 +01:00
a2782baa64
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15324 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 22:47:23 +00:00
e72cef0c3a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14421 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-11 22:00:29 +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
9a878cdd67
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 18:29:37 +00:00
bd37304ade
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13332 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-30 23:17:06 +00:00
00834f6d84
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13127 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-02-19 18:23:31 +00:00
86daf16069
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12996 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-28 15:55:56 +00:00
5e1af15a10
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12710 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-17 23:50:15 +00:00
32699b0983
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-17 23:49:07 +00:00
65a76deb45
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12208 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-28 20:13:44 +00:00
ee16e52c9c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11928 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-06 22:48:49 +00:00
650f5ef4f8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11921 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-06 21:16:26 +00:00
aa6458d35c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11920 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-06 21:10:30 +00:00
7785c98703
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11918 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-06 17:37:44 +00:00
08ff12cc49
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-29 21:30:31 +00:00
01d414a2da
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-18 20:58:43 +00:00
0916861315
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11777 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-11 14:46:49 +00:00
51f4c3b0cc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11744 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-08 21:01:52 +00:00
a1db9a1aaa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11603 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-07 00:23:36 +00:00
