54e667e491
convert more styles to use new neighbor list request API, apply clang-format
2022-03-05 21:44:45 -05:00
5140d26748
plug memory leaks
2021-10-15 16:59:53 -04:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
ec069595f7
move compute orientorder/atom because compute coord/atom depends on it
2021-07-27 11:16:40 -04:00
852f18525d
complete moving packages and styles around
2021-07-23 18:11:25 -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
917cd1b924
silence more compiler warnings
2021-04-23 16:57:39 -04:00
77402bdbc8
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -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
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
72f68f3d56
consolidate multiple factorial() function definitions into MathSpecial::factorial()
2020-12-17 12:47:04 -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
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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
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()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
11e3adc91b
make sure per-atom data is initialized to zero
2020-07-22 22:51:16 -04:00
3c78ad0a70
make more use of std::string and fmtlib where beneficial
2020-06-25 21:13:14 -04:00
b218fc44da
Merge branch 'master' of https://github.com/lammps/lammps into orientorder-components-parity
2020-06-19 14:32:00 -06:00
c7874fca86
Switched the sign of spherical harmonics for m odd
2020-06-19 12:18:11 -06:00
9c081cf439
Update from master
2020-04-24 12:18:53 -06:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
72a9ce0f32
Add loop chunking option to compute_orientorder_atom_kokkos
2020-03-04 12:31:37 -07:00
674781fe0e
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
3ec9317d03
Modified documentation
2019-08-26 14:28:09 -06:00
f8e3ea2839
Added Wlhat
2019-08-25 12:06:25 -06:00
8e1b3116a7
Added Clebsch-Gordan coefficients
2019-08-23 22:29:41 -06:00
aa9b805cc9
started on W_l
2019-08-23 18:11:52 -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
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
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
31f2ca1e4c
Use multiple inheritance to remove accelerator_kokkos.h out of pair.h
2017-12-01 09:51:40 -07:00
dd44189d1f
fix bug in compute orientorder/atom argument parsing
2017-06-10 04:35:11 -04:00
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
2993aec312
sync with Git
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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
2479d8031c
Fixed memory leak from rlist
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15374 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-27 21:16:09 +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
f7702fd7e3
removed print statement
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14284 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-05 03:27:16 +00:00
27798d4f4e
Updated compute hexorder/atom, added compute orientorder/atom
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14254 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-16 23:14:35 +00:00
c28bd3c3ff
Updated compute hexorder/atom, added compute orientorder/atom
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14253 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-16 22:37:40 +00:00
70aba85d31
Updated compute hexorder/atom, added compute orientorder/atom
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14251 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-15 22:34:00 +00:00
