fab571cf6b
IWYU reported header updates
2021-04-13 00:47:49 -04:00
71dbf43e09
error our when Fix:set_molecule() is called with unsupported fixes
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also add example input for using fix rigid/small with fix deposit
2021-03-30 11:10:59 -04:00
a5563e8d04
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
bca3164fc4
fix whitespace issues
2021-01-26 18:39:02 -05:00
20650dc7ce
more changes
2021-01-21 12:16:39 -07:00
2c1b6adce3
change virial_atom to virial_peratom
2021-01-21 12:00:16 -07:00
f54fd8fa72
intial refactoring of THERMO_ENERGY mask
2021-01-21 10:31:53 -07:00
f0e4f9932f
whitespace fixes
2020-11-25 16:51:43 -05:00
b8d821e1f9
Merge pull request #2481 from lammps/energy_virial_constants
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Introduce enums for energy and virial flags
2020-11-23 10:35:20 -05:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
f6a1352be3
Update remaining lines
2020-11-16 16:23:30 -05:00
251dcdf8a2
Make use of ENERGY_ and VIRIAL_ constants
2020-11-16 15:33:15 -05:00
e804235d23
Add Kokkos support for fix shake and forward comm on Device
2020-10-22 11:59:41 -06:00
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
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -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
a8c1ce98cf
remove trailing whitespace
2020-06-11 19:04:15 -04:00
d02363b8fb
adding a reset_ids sort option
2020-06-10 16:33:05 -06:00
88bf503451
Merge from master
2020-04-30 08:17:05 -06:00
5f68f3006f
replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()
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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
d8ef5f6991
added internal fix dummy command to enable more control of fix ordering
2019-11-05 12:57:34 -07:00
11a3fd6ce4
Merge pull request #1556 from lammps/bug-maxexchange
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more robust version of atom exchange size
2019-07-30 17:09:18 -04:00
2fd327d057
more robust version of atom exchange size
2019-07-09 16:17:54 -06:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
31cbccda85
continue cleaning up include file lists
2019-06-29 09:37:44 -04:00
0305cca1df
make certain that *_freq flags are initialized. use -1 instead of 0 to avoid division by zero
2018-09-10 22:47:45 -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
c399b75dec
2nd try on LATTE error returns, plus a couple minor doc edits
2018-02-20 12:52:12 -07:00
b3547a9eca
add infrastructure for enabling fixes to contribute to the virial by aidan
2017-09-11 11:09:59 -04:00
7f63c09667
correct comment for Fix::ev_setup()
2017-07-05 22:35:58 -04:00
44841f6891
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
2017-03-23 15:31:27 -06:00
0068ef5616
added molecule option to compute group/group command
2017-02-10 09:25:32 -07:00
45f2e86dd6
NULLed ptrs in files
2016-11-07 16:07:37 +01:00
b3d2fb91bb
new fix wall/gran/region command, REBO bug fix, new example log files
2016-10-06 15:47:41 -06:00
c46be7db62
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
f718c54430
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15634 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-23 21:04:56 +00:00
958e3e6a80
sync with Git
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15520 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-29 23:49:20 +00:00
1f6518400e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15429 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-03 19:31:52 +00:00
c5aece5b43
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15289 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-12 22:40:15 +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
b74ea86bcf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15189 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-17 20:54:47 +00:00
50ac419d3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15159 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-08 23:15:55 +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
e91bd244af
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13708 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-24 15:50:34 +00:00
3624222273
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13335 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-31 14:50:28 +00:00
bd37304ade
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13332 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-30 23:17:06 +00:00
acfc16d41a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13262 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-18 23:44:20 +00:00
c3e7b8587a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13257 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-18 23:34:41 +00:00
