719a64d9dd
apply clang-format
2024-10-05 22:25:07 -04:00
5d40a9640d
add support for bond style hybrid to fix adapt
2024-09-16 20:49:44 -04:00
de95eb907a
Clarifying comment on breakage in bond hybrid
2024-07-17 11:53:01 -06:00
3c0eaf6870
Moving stress calculation to rheo/prop/atom
2024-06-27 16:57:53 -06:00
b219bb8de8
Merge conflicts
2024-06-24 14:09:33 -06:00
ea3bd6043f
whitespace
2024-05-20 14:36:01 -06:00
c55901f8ce
Port hybrid topology (bond/angle/dihedral/improper) styles to Kokkos
2024-05-20 14:28:31 -06:00
4220be380c
Finishing oxidation, adding hybrid compatability for BPM
2024-04-24 11:48:44 -06:00
010a4c076b
Prototyping oxidation
2024-03-28 11:31:21 -06:00
03bbc562ad
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
a6261d75b9
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
a3c0be875e
include-what-you-use updates
2022-12-11 22:46:54 -05:00
c11eabddc0
error out when a bond/angle/dihedral/improper substyle is not used
...
this implements the same behavior as for pair style hybrid
2022-11-30 08:09:51 -05:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -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
aa0bd180d1
apply clang-format
2022-10-14 09:24:49 -04:00
b05d96078a
Adding extra property vector to bonds
2022-06-06 10:10:43 -06:00
bf98df3264
silence compiler warnings
2022-05-16 23:20:04 -04:00
a79814793e
improve handling of hybrid styles and their arguments and errors
2022-05-14 17:56:44 -04:00
49dca516ea
simplify API of Force::store_style()
2022-01-20 16:48:44 -05:00
848db31a77
reformat with clang-format
2021-08-02 15:25:01 -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
8541b0da3e
reduce compiler warnings by avoiding to redeclare variables so they shadow others
2021-04-23 15:35:45 -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.
...
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -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
...
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
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
5a2704efc2
ensure that local per-thread storage is completely cleared in hybrid styles.
2020-06-24 17:24:47 -04:00
3e39b8c62d
make sure class pointers are initialized to NULL and virial accumulator.
2020-06-24 17:23:20 -04:00
cad6293078
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
9477df4244
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
f86d2c9934
read/write settings in restart files for bonded hybrid styles
...
this allows to properly restart table styles, which require
additional settings unlike all other bonded styles.
2019-07-25 07:55:39 -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
378474c4e6
more include file cleanup suggested by IWYU
2019-06-28 02:07:18 -04:00
03099d6e54
some more include file consistency changes
2019-06-27 17:11:53 -04:00
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
5a4e44b75a
remove accidentally duplicated code
2018-11-12 20:27:21 -05:00
8e9d4f5bce
modify bond style hybrid, so it can handle bond style quartic as a sub-style
2018-11-12 16:06:55 -05:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
f8506fee23
sync GHub with SVN
2017-01-26 14:06:43 -07:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
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
18a1c57b56
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12315 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-14 19:25:12 +00:00
0f6eb0877e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-14 16:30:03 +00:00
0be82bdfa0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9752 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-04 14:47:33 +00:00
