|
|
8aaae8e6ee
|
Fix count issue
|
2022-01-07 15:22:53 -07:00 |
|
|
|
40c140e56e
|
Improve PairReaxFFKokkos neigh list algorithm
|
2022-01-07 14:48:07 -07:00 |
|
|
|
878557dd48
|
Merge pull request #3079 from akohlmey/next_patch_release
Step version strings for the next patch release
patch_7Jan2022
|
2022-01-07 11:31:23 -05:00 |
|
|
|
e3dd2908d9
|
Step version strings for the next patch release
|
2022-01-06 19:42:45 -05:00 |
|
|
|
b300a93b67
|
Merge pull request #3073 from akohlmey/fmtlib-8.1-update
Update included fmtlib to version 8.1.1
|
2022-01-06 19:40:00 -05:00 |
|
|
|
1f924e9fc1
|
Merge pull request #3071 from akohlmey/collected-small-changes
Collected small changes and bug fixes
|
2022-01-06 19:22:30 -05:00 |
|
|
|
9c9bc4790b
|
update to fmtlib-8.1.1
|
2022-01-06 18:31:15 -05:00 |
|
|
|
8e0622d523
|
Merge pull request #3046 from donatas-surblys/centroid-stress-constraint-rigid
Centroid atomic stress for shake, rattle and rigid/small
|
2022-01-05 12:36:27 -05:00 |
|
|
|
3ff2f53ead
|
add citations to centroid/stress/atom
|
2022-01-05 18:45:35 +09:00 |
|
|
|
e5416a9fee
|
update documentation for new centroid stress for shake and rigid/small
|
2022-01-05 19:02:25 +09:00 |
|
|
|
4aba9e9bb6
|
cosmetic and whitespace changes
|
2022-01-04 23:08:32 -05:00 |
|
|
|
40abc0886c
|
adjust for double precision floating point
|
2022-01-04 23:02:17 -05:00 |
|
|
|
d0f203127d
|
create missing de,df table elements from linear extrapolation
|
2022-01-04 23:01:38 -05:00 |
|
|
|
12420181e1
|
Merge pull request #3072 from akohlmey/refactor-data-file-parsing
Modernize parsing of topology data sections of data files
|
2022-01-04 13:21:14 -05:00 |
|
|
|
8ae68d71dd
|
Merge pull request #3062 from Luthaf/netcdf-standard
Follow Amber NetCDF standard more closely
|
2022-01-04 13:02:50 -05:00 |
|
|
|
ede7787741
|
Refactor Atom::data_bodies()
|
2022-01-04 11:56:56 -05:00 |
|
|
|
f557bf6e20
|
implement suggestion by @rbberger
|
2022-01-04 11:37:32 -05:00 |
|
|
|
fd3884d705
|
disable centroid stress for non-small rigid fixes
|
2022-01-04 18:09:49 +09:00 |
|
|
|
1225b609d8
|
disable centroid stress for fix rigid/small/omp
|
2022-01-04 17:43:32 +09:00 |
|
|
|
6a73fc0472
|
refactor reading last line of potential file code to be more efficient
|
2022-01-03 21:35:26 -05:00 |
|
|
|
8439f87b76
|
make consistent with other reference
|
2022-01-03 18:26:56 -05:00 |
|
|
|
de404d1ed8
|
Merge branch 'update_doc_file' of github.com:jddietz/lammps into collected-small-changes
|
2022-01-03 18:26:01 -05:00 |
|
|
|
49412ce0f7
|
implement workaround windows from https://github.com/fmtlib/fmt/issues/2691
this also reverts commit c5a7f4c3ac
and thus results in consistent crt behavior on windows
|
2022-01-03 18:01:33 -05:00 |
|
|
|
a9a568aefa
|
Updated references for pair_nm.rst
|
2022-01-03 11:50:04 -10:00 |
|
|
|
7e92809288
|
Merge pull request #3069 from Vsevak/fix-hip-ffast-math
Fix HIP Makefile under lib/gpu
|
2022-01-03 11:37:55 -05:00 |
|
|
|
b8ed590bde
|
Merge pull request #3068 from ndtrung81/gpu-lib-makefiles
Updates to Makefiles under lib/gpu
|
2022-01-03 10:48:45 -05:00 |
|
|
|
90726ca088
|
explain that the computed force in python pair is force/r same as in Pair:single()
|
2022-01-03 10:12:51 -05:00 |
|
|
|
8c95a8db23
|
Incorporate bugfixes from issue #3074, a few additional cleanups
|
2022-01-03 10:11:03 -05:00 |
|
|
|
c5a7f4c3ac
|
fmtlib now uses UCRT instead of MSVCRT. add library to avoid linker failure
|
2022-01-02 15:24:04 -05:00 |
|
|
|
bb1c12d22b
|
import fmtlib v8.1.0
|
2022-01-02 13:42:27 -05:00 |
|
|
|
f3c5593c50
|
correct code example
|
2022-01-01 16:40:54 -05:00 |
|
|
|
e5c517c8d8
|
silence compiler warnings
|
2022-01-01 00:21:14 -05:00 |
|
|
|
9efa2369dd
|
join wrapped strings
|
2021-12-31 14:34:24 -05:00 |
|
|
|
c17a183816
|
do error checking already in read_data code
|
2021-12-31 14:34:09 -05:00 |
|
|
|
863de683ee
|
do not shadow "natoms" class member
|
2021-12-31 13:43:56 -05:00 |
|
|
|
6d9764e140
|
add missing advance of buffer pointer
|
2021-12-31 00:14:52 -05:00 |
|
|
|
ca3be99e77
|
correct function prototypes
|
2021-12-30 23:48:42 -05:00 |
|
|
|
e6e9aed385
|
modernize/correct parsing for Bonus and Bodies sections
|
2021-12-30 22:58:14 -05:00 |
|
|
|
8d53cd1e5d
|
modernize parsing of Velocities section of data files
|
2021-12-30 19:14:09 -05:00 |
|
|
|
def1072f0f
|
port data_atom() changes to KOKKOS
|
2021-12-30 18:42:15 -05:00 |
|
|
|
7f2b505df3
|
apply utils overloads
|
2021-12-30 11:14:48 -05:00 |
|
|
|
cf9429dc68
|
implement overloads so that utils::*numeric() functions can be safely used with std::string()
|
2021-12-30 11:03:37 -05:00 |
|
|
|
64d6a2fd1f
|
modernize parsing of the Atoms section
|
2021-12-29 20:24:27 -05:00 |
|
|
|
c97483c46f
|
modernize parsing of the Masses section in data files
|
2021-12-29 19:36:18 -05:00 |
|
|
|
78df5c2258
|
modernize parsing of Bonds/Angles/Dihedrals/Impropers section of data files
|
2021-12-29 19:18:42 -05:00 |
|
|
|
27a6c63aeb
|
correct format string for Error::one()
|
2021-12-29 16:18:48 -05:00 |
|
|
|
88b42503f9
|
address segfault issue with fix nve/gpu when group is not "all"
|
2021-12-29 14:06:22 -05:00 |
|
|
|
14e5474174
|
restore obsolete compilation settings similar to parallel makefile
|
2021-12-27 20:31:42 -05:00 |
|
|
|
053d915fc4
|
drop -ffast-math for HIP also when compiling with CMake
|
2021-12-27 20:14:30 -05:00 |
|
|
|
b781410f92
|
Delete fast-math flag from Makefile.hip for AMD platforms
|
2021-12-28 03:11:02 +03:00 |
|
