09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7fcd449864
apply clang-format to all headers with some exceptions
2021-05-14 19:16:07 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
a1665fddc8
next iteration of preparing for clang-format
2021-04-30 13:51:14 -04:00
04ee87af0c
Merge branch 'master' into prepare-clang-format
2021-04-30 13:29:45 -04:00
980244dd0c
add protection comments
2021-04-27 22:31:01 -04:00
6b04ebd617
Merge branch 'master' into varargs-log-error-functions
2021-04-26 13:27:58 -04:00
df7fe4431f
make LAMMPS homepage URL and C++ indicator comments consistent
2021-04-22 21:26:07 -04:00
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
b32570c15e
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
dfb18caf5a
simplify using utils::strdup(), update order of include files
2021-03-27 16:25:55 -04:00
09e33fd342
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
11866dfcb4
avoid segfault when accessing fix compute data before the fix is initialized
2021-02-08 21:20:25 -05:00
33939a0e26
Merge branch 'master' into thermo-energy
...
# Conflicts:
# doc/src/fix_ti_spring.rst
# src/RIGID/fix_rigid_small.cpp
# src/fix_langevin.cpp
# src/fix_temp_berendsen.cpp
# src/fix_temp_csld.cpp
# src/fix_temp_csvr.cpp
# src/fix_temp_rescale.cpp
# src/thermo.cpp
2021-02-08 15:24:29 -05:00
cf140e7893
another case where using utils::strdup() reduces code massively.
2021-02-04 18:19:57 -05:00
6147b9c2ef
doc page updates for energy contributions of thermostat and non-thermostat fixes
2021-01-26 08:51:47 -07:00
5a23b804d9
vtally changes to USER packages
2021-01-21 16:06:54 -07:00
b5525a19bc
changes to files with THERMO_ENERGY mask in standard packages
2021-01-21 13:56:50 -07:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
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
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()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
134a2e8dd6
use fmtlib and utils::logmesg() in fix msst
2020-07-05 22:37:59 -04:00
f82892c45a
refactor one more fix
2020-02-08 15:28:10 -05:00
5f68f3006f
replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()
...
This allows a more specific tracking of whether multiple fixes are
modifying the same box parameter and error out in that case.
2020-02-08 15:12:26 -05:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
fc1d8f2cbf
more cleanup of include file handling. starting to work on files in packages
2019-07-02 05:15:30 -04:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
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
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
934cbbbeca
restore lost KIM doc section in Section packages
2017-07-26 16:07:08 -06:00
60c67b07dc
import updated fix msst file with some additional cleanup and simplification
2017-07-26 10:45:11 -04:00
0423971205
whitespace cleanup
2017-07-06 00:24:00 -04:00
4ee7c6f5ca
remove code without effect
2017-07-06 00:23:50 -04:00
a5234d7aea
fix bug reported by richard berger via https://ci.lammps.org/job/lammps/job/master/job/regression/160/testReport/junit/examples/msst/msst/
2017-07-05 22:34:34 -04:00
4de9cec1b6
make old_velocities allocation safer while retaining the test for nlocal
2017-07-05 16:22:39 -04:00
e625e79171
safer handling of processors w/o local atoms
2017-07-05 15:04:27 -04:00
f1088a5003
changes requested by @sjplimp
2017-07-05 15:03:58 -04:00
ea4f16bd79
additional fix external hooks for calling programs
2017-07-05 10:01:19 -06:00
e261bef7bb
Spelling fixes in source files
2017-03-05 18:30:39 -05:00
7cd7cda2d4
Initialize pointers in RIGID and SHOCK
2016-11-07 20:22:04 +01:00
1dd7a13d82
sync with GH
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15562 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-08 20:37:31 +00:00
87bfe1941b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15354 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 22:51:37 +00:00
0f3e4182e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-06 23:21:39 +00:00
05d35188c7
bugfix from Axel
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14894 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-27 14:03:59 +00:00
