27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
94cc3f6590
Merge pull request #3524 from ssande7/respa_fix
...
Fix segfault when using dynamic groups with r-RESPA
2022-11-17 17:13:15 -05:00
c191086812
Fix segfault when using dynamic groups with r-RESPA
2022-11-15 15:02:35 +10:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
87b99306ba
make force_clear() a public pure function in min.h and integrate.h
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these are required changes for adding NWChem couping support as a fix
2022-05-04 12:30:17 -04:00
26ca371d93
Merge branch 'develop' into region-lookup-refactor
2022-04-22 23:47:49 -04:00
a90c632ae2
fix bug when no other post_force fixes are defined
2022-04-22 17:10:56 -06:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
4f0f791417
use new API, join loops, modernize
2021-10-31 17:37:43 -04:00
682f862f43
apply clang-format
2021-10-20 06:56:54 -04:00
2e362b1f3f
use get_(fix|compute)_by_id() instead of find_(fix|compute)()
2021-10-20 06:56:46 -04:00
68c15ebf04
refactor/simplify code due to changes in Modify
2021-08-07 10:09:06 -04:00
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
dd23db9369
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
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
c7c4297cfc
update include handling for commands
2020-09-03 00:51:58 -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
3cd1341e64
make more use of convenience functions for adding fixes and computes
2020-06-28 18:57:22 -04:00
b5b71bbb92
(re-)add example uses of {fmt}
2020-05-26 15:16:35 -04:00
ce6fa0118a
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
dbbf198edb
more accurate matching of styles using utils::strmatch()
2019-04-04 17:10:27 -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
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
0966e14e73
more changes to rRESPA neighbor lists
2017-10-17 17:33:01 -06:00
49dd9449b8
fix gcmc updates from Aidan, trimming of output for replica commands
2017-04-11 08:35:09 -06:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
45f2e86dd6
NULLed ptrs in files
2016-11-07 16:07:37 +01:00
bf9e821055
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15284 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-12 17:51:08 +00:00
d55f968432
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-17 23:48:15 +00:00
d4a5571aab
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14476 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-23 00:47:55 +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
cee848f948
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-22 22:06:49 +00:00
ce59e32d1c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-28 20:00:56 +00:00
737f6dc86b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13757 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-28 16:04:10 +00:00
b35f4e52db
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13631 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-17 15:04:19 +00:00
1f667449d1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12069 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-04 20:52:04 +00:00
3e00ba7823
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11278 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-21 15:15:38 +00:00
8481e06c75
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11277 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-21 15:11:12 +00:00
03b8ad7cdd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11276 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-21 14:53:10 +00:00
2a6b344897
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10713 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-09-04 17:03:05 +00:00
a2367f3cba
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10466 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-29 17:32:29 +00:00
b0007d45b7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10199 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-29 21:27:42 +00:00
e3b479a4cd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9896 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-23 17:34:29 +00:00
