c4ef85ba22
Updating to master
2021-02-05 17:01:32 -07:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
...
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
d79a2c3a02
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
f0e4f9932f
whitespace fixes
2020-11-25 16:51:43 -05:00
6d0c8e71de
Correct assignment of centroidstressflag
2020-11-18 17:51:04 -05:00
5691ec3dfd
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
c62c907281
doc string tweak
2020-11-18 13:02:07 -07:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
251dcdf8a2
Make use of ENERGY_ and VIRIAL_ constants
2020-11-16 15:33:15 -05:00
1ba9dd7435
Apply CENTROID_* constants
2020-11-16 11:01:31 -05:00
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
...
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
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
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
735f9ad592
address logic error with check for KOKKOS version of hybrid styles
2020-07-03 09:01:59 -04:00
f598ae7ebf
update/add error message for using hybrid pair styles with KOKKOS
2020-07-02 16:40:47 -04:00
06a0b3331a
may only flag having restart info if all substyles support it
2020-06-23 09:25:25 -04:00
8285e068da
single_enable and respa_enable may only be set if *all* styles support it.
2020-06-23 09:19:08 -04:00
549ffda4d8
implement better pair style name detection in pair style hybrid arguments
2020-05-29 20:52:21 -04:00
bc3a1187ae
make behavior of comparing cutoff and long-range coulomb independent of order
2020-04-27 08:06:20 -04:00
68e5a18070
must try suffixes when recreating pair hybrid substyles from a restart
2020-03-11 08:45:35 -04:00
0613790b6b
support having the keyword special multiple times after pair in pair_modify
2020-01-29 17:23:11 -05:00
d0eb41b61e
disallow per substyle special bond factors with certain suffix styles
2020-01-10 16:58:39 -05:00
d806ee5d7e
Fixes misleading indentation
2019-11-26 17:25:51 -05:00
b5c6647992
prevent pair hybrid from needlessly allocating vatom when only cvatom is needed
2019-11-13 18:42:34 +09:00
6b94126f67
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
a782245179
support for par-atom centroid virial in pair hybrid
2019-11-11 19:39:01 +09:00
fe20490891
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
1e0cd0b202
separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay
2019-09-12 12:30:22 -04:00
bb0225c02e
clear svector for every invocation. document changes
2019-09-05 14:29:10 -04:00
41d9dbff33
append all svector entries instead of copying over each other
2019-09-05 14:08:26 -04:00
cffe43c96c
bugfix for copying svector data with hybrid pair styles
2019-09-05 12:11:32 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
11708c8f96
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
a36d2573cf
make certain, we are not mixing cutoff and long-range coulomb when looking cutoffs
2019-06-24 09:10:00 -04:00
3e93881e44
store compute_tally array in restart and read it back. fix memory leak.
2019-06-24 05:28:54 -04:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
...
Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes
...
Collected small changes for the next patch release
2019-03-25 13:15:45 -04:00
75d63df4e0
fix small memory leak in pair style hybrid when reading restarts
2019-03-22 05:41:32 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
c3abf13af1
don't allow hybrid/overlay as hybrid substyle as well
2018-10-04 12:18:01 +02:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
5e287033f7
Commit1 JT 081618
...
- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
2018-08-16 10:13:18 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
1e16fed9ab
Error out if using pair hybrid with Kokkos, but not pair hybrid/overlay
2017-08-25 15:16:19 -06:00
5c985946d5
Merge branch 'master' into USER-DPD_kokkos
2017-08-22 13:50:19 -06:00
27553283c3
fix bug with pair_modify <style> compute not triggering the correct global change
2017-08-11 08:28:37 -04:00
