e271a54802
re-enable using rerun after the changes from PR #3052
2022-01-14 20:25:00 -05:00
e5c517c8d8
silence compiler warnings
2022-01-01 00:21:14 -05:00
b39d1993bb
Merge pull request #3052 from lammps/time-dumps2
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Time-dependent dumps for variable timestep (alternate implementation)
2021-12-23 16:34:12 -05:00
a653ee6b2c
recover failing unit tests and whitespace fixes
2021-12-23 15:22:58 -05:00
3748a14582
warn about problems with the MPIIO package
2021-12-23 01:59:45 -05:00
ded48cc031
more optimizations and extend to other dump styles
2021-12-21 10:57:42 -07:00
4d31e300c6
change to checking timestep for time dumps at start of each step
2021-12-20 16:39:17 -07:00
06c45fbe68
fix compiler errors
2021-12-20 14:26:22 -07:00
5ead32f886
more debugging and features
2021-12-10 11:13:06 -07:00
e2969d09e1
bug fix for fix dt/reset freq of 1
2021-12-09 11:53:47 -07:00
d4149e9139
bug fixes to make a series of test inputs run correctly
2021-12-08 16:44:51 -07:00
26492b13d5
logic for dumps every steps and time delta
2021-12-07 13:46:36 -07:00
1afdd3c011
new output vars for dumps
2021-12-07 09:16:19 -07:00
385220fd4b
format changes
2021-09-17 22:50:15 -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
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
fab571cf6b
IWYU reported header updates
2021-04-13 00:47:49 -04:00
eb90fcecb1
simplify using utils::strdup()
2021-03-16 09:39:45 -04:00
cf427bcad8
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
4e791ac4f7
replace 'strstr(xxx,"x_") == xxx' with utils::strmatch("^x_")
2021-02-04 15:20:43 -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
4b64be77e0
consolidate memory allocation information into a single function (in Info)
2020-09-15 01:59:58 -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
390c6ba106
rechecking some corefiles with IWYU after the many updates
2020-09-03 15:28:07 -04:00
a4a1f7e848
more IWYU cleanup
2020-09-02 23:49:17 -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
1ea0eca2a5
add convenience functions to modify to simplify creation of fixes and computes
2020-06-26 14:49:53 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
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# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
8ed32f95b3
simplify writing restarts a bit more
2020-06-05 07:31:39 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
11708c8f96
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
daac3f7102
Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style
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Improved error messages when a style is not found
2019-05-30 06:34:56 -04:00
3baf15ed6f
apply bugfix from PR #1446 to allow switching from variable thermo output back to evenly spaced
2019-05-04 11:35:18 -04:00
d640c712f8
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
cee94da85e
bugfix. avoiding operating on uninitialize data. closes #690
2017-10-13 00:15:15 -04:00
214c0cfb2b
add atom_modify map yes, also timers to create_atoms and replicate
2017-10-05 16:44:24 -06:00
99a68e487f
fix suffix style handling bug for adding fixes and computes
2017-05-25 02:01:04 -04:00
49dd9449b8
fix gcmc updates from Aidan, trimming of output for replica commands
2017-04-11 08:35:09 -06:00
070ce33a13
improve memory usage reporting in info and output class
2017-03-16 18:35:04 -04:00
5d787f7f16
avoid tiny memory leak, when the restart command is specified multiple times
2016-11-01 21:39:12 -04:00
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
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
