a0939c4fcc
use new bitmap accessor function and simplify code
2024-06-01 17:57:31 -04:00
27aa6898f8
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
26ca371d93
Merge branch 'develop' into region-lookup-refactor
2022-04-22 23:47:49 -04:00
8cb47c8504
change update of dynamic groups to post_force location in timestep
2022-04-21 15:02:47 -06:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
54e667e491
convert more styles to use new neighbor list request API, apply clang-format
2022-03-05 21:44:45 -05:00
4c0192cae1
rename forward communication functions for pair, fix, compute, and dump
2022-02-21 21:15:10 -05:00
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
917cd1b924
silence more compiler warnings
2021-04-23 16:57:39 -04:00
59c0325f08
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
cf427bcad8
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
48f15e485d
put consistent definition of INVOKED_* constants as enumerator into compute.h
2021-01-31 20:13:47 -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
71159c4af4
Made orientorder check safer
2020-04-30 21:39:37 -06:00
14322a9907
Allow compute_coord_atom to use Kokkos orientorder
2020-04-30 12:37:05 -06:00
a44e49e276
Add Kokkos version of compute coord/atom
2020-02-25 10:22:30 -07:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
378474c4e6
more include file cleanup suggested by IWYU
2019-06-28 02:07:18 -04:00
c7eb9a8626
there really isn't a problem with calling this compute multiple times
2019-05-17 15:26:35 -04:00
27a2d0cbd4
add option to restrict coordination number by group
2019-05-16 08:55:03 -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
e992bfe510
remove unused variable
2017-01-25 15:40:52 -07:00
9a299875da
simplified neighbor list copying to avoid possible same-timestep re-build issues
2017-01-19 17:01:15 -07:00
92d15d4a89
replace string compare with enums, fix memory leak, formatting cleanup
2017-01-10 12:52:37 -05:00
95706ac846
import contributed code for computes coord/atom and orientorder/atom
2017-01-10 12:29:22 -05:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
2993aec312
sync with Git
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15519 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-29 22:52:03 +00:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +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
4a975dd8cf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:49:20 +00:00
72ac6ea854
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12956 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:43:48 +00:00
2516600403
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12579 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-30 23:20:03 +00:00
aa33af4032
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10160 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 19:00:58 +00:00
628ef9081f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8563 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-08-08 15:00:24 +00:00
5132647c39
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8562 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-08-08 14:47:48 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
22e3df9858
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7397 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-01-03 21:57:21 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
aedbb28b6c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6486 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-30 20:10:18 +00:00
eb7d288360
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5896 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-04-05 19:10:43 +00:00
