6e64ce7228
add Modify::replace_fix() convenience function
2020-11-01 16:05:41 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -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
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -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
45f80f4f06
more include file updates found by iwyu
2020-09-02 22:52:22 -04:00
a0aca4cee4
improve error message
2020-08-19 15:08:04 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
df29364be8
simplify find/delete fix/compute functions in modify.cpp
2020-06-28 18:39:19 -04:00
1ea0eca2a5
add convenience functions to modify to simplify creation of fixes and computes
2020-06-26 14:49:53 -04:00
f2a4d12f7e
more output simplification with fmtlib, std::string, and utils::logmesg()
2020-06-25 23:48:17 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
63eab6e6d8
Merge branch 'master' into patch-1
2020-06-24 10:09:05 -04:00
62ee8d41f3
get rid of local buffers and snprinf()
2020-06-04 16:41:24 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
a6d2ae2ee0
implement restart_reset flag for fixes in restart_global list
2020-05-27 12:44:05 -05:00
88bf503451
Merge from master
2020-04-30 08:17:05 -06:00
ed9c8b4ea0
reset Modify::n_timeflag in post_run() so we won't skip computes defined between runs
2020-02-11 00:30:09 -05:00
23b7adc9b2
we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set
2020-02-11 00:06:41 -05:00
b3a7aa6541
correct whitespace issue
2020-01-22 17:48:50 -05:00
d8ef5f6991
added internal fix dummy command to enable more control of fix ordering
2019-11-05 12:57:34 -07:00
22288e06b7
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
dcb1b6500b
allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
2019-10-18 06:59:27 -04:00
cad6293078
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
6833d6def6
Merge branch 'master' into kim-simulator-models
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# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
2019-07-29 20:43:10 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
483353a017
Merge remote-tracking branch 'lammps/master' into kim-simulator-models
2019-06-24 15:35:06 -05:00
b53df3dd63
disable optimization on functions building factories for many entries
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this will speed up compilation and also avoid spurious warnings with gcc 4.4 and later
2019-06-06 20:37:17 -04:00
ce46d52c8a
add new 'kim_style' command as front end for KIM simulator (and regular) models
2019-05-24 10:23:26 -04:00
d640c712f8
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
8a384df5c3
use utils::strmatch() instead of strncmp()
2019-03-27 06:19:42 -04:00
0e213b80e9
reorder operations in init() to fix a bug with compute chunk/atom deleting a fix
2018-10-25 08:23:10 -06:00
b481af51d6
add pair_style deprecated and some tweaks for fix style
2018-10-02 16:26:20 +02:00
ca04e8f31c
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
01051e4cb1
refactoring of neighbor history
2017-10-10 16:53:51 -06:00
e91e505fb3
remove dependence of dump modify 'at' and 'append'
2017-10-06 09:44:29 -06:00
7a90eef527
Merge pull request #668 from ovilab/modify_deallocation_fix
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Fixed proper deletion of fixes if fix is NULL
2017-10-05 17:00:10 -06:00
8d384b9149
whitespace cleanup
2017-10-02 15:03:48 -04:00
23e283f135
Fixed proper deletion of fixes if fix is NULL
2017-09-27 16:20:07 +02:00
09ad293425
remove dead code
2017-07-05 15:04:35 -04:00
f670dba3d0
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:24:16 -06:00
3a01836325
simplify code for rigid body overlap checks
2017-06-05 16:39:17 -04:00
90ca0852c7
use "body" list via Fix::extract() to correctly identify atoms in bodies
2017-06-05 15:48:23 -04:00
95d6f05a76
add 3 APIs to Modify for checking if atoms overlap with any rigid fixes
2017-06-05 12:41:37 -04:00
99a68e487f
fix suffix style handling bug for adding fixes and computes
2017-05-25 02:01:04 -04:00
dcede304df
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
2017-03-21 08:56:37 -06:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
