09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
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# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
22e93468d6
simplify code by appling varargs messages and warnings
2021-05-05 18:19:12 -04:00
2f8770971c
make use of utils::strdup() and simplify
2021-03-16 01:17:10 -04:00
09e33fd342
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
c24f7acdd0
Avoid passing invalid pointer during integrator creation
2020-11-02 11:00:36 -05:00
6b2a98b537
ad few more manual updates of outdated, mistyped or no longer available URLs
2020-10-21 17:19:33 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
243a81e9d8
must initialize eflag_atom and vflag_atom to zero in constructor
2020-10-01 14:49:23 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
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Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
326d9f398c
Merge branch 'master' into iss2345
2020-09-15 14:06:16 -04:00
3576464268
Merge branch 'master' into consistent-memory-usage
2020-09-15 12:25:16 -04:00
2f3c73217b
detect if dt has been changed from default and print warning if reset by units command
2020-09-15 10:50:44 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -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
9925122cea
more IWYU updates
2020-09-03 00:22:09 -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
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
84ec2cc39b
simplify more code with std::string and fmtlib
2020-06-25 23:13:28 -04:00
31aa68db31
remove unused variables and reduce unused parameter warnings
2019-10-14 16:42:21 +02:00
02e6ce32ea
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
2c0eeeb976
one more chunk of files in src folder to be cleaned up
2019-07-05 14:43:20 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
f190647ab4
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
9202896e75
bug fix for compute cluster/atom when computing values used to update a dynamic group
2018-08-08 09:31:16 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
8bbefb6187
more meaningful output for electron units. fix bug in time unit to fs conversion
2018-03-21 20:12:14 -04:00
60c3f3d64c
use CHARMM energy conversion factor with new CHARMM pair styles
2017-06-22 09:15:15 -06:00
111d350a22
fix gcmc units change for chemical potential
2017-03-28 12:34:46 -06:00
b190abea39
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-08 20:20:32 +00:00
08ac3d54dd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15364 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-23 00:24:54 +00:00
04e401ae4b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15080 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:20:32 +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
56ee1b670b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14088 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-05 15:13:56 +00:00
050244f229
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13510 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-02 14:26:05 +00:00
25b928b276
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13282 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-24 15:34:07 +00:00
d3a7ef6598
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13088 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-02-10 16:18:21 +00:00
e59417b0f7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12979 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-20 23:25:40 +00:00
31731fd1ce
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12977 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-20 23:17:36 +00:00
0f6eb0877e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-14 16:30:03 +00:00
1a2996c6a6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12187 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-22 16:01:00 +00:00
4905f1eb51
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11684 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-03 14:52:16 +00:00
3862545817
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11640 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-18 14:55:05 +00:00
5bdd5c3c25
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11627 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-12 16:37:16 +00:00
83534f0802
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10993 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-07 20:30:02 +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
96f101c787
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8425 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-28 23:53:36 +00:00
7a2e00bbf1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8242 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-08 16:00:32 +00:00
