|
|
c16f40eb7c
|
don't enable OpenMP together with CUDA for KOKKOS by default
|
2022-05-18 12:23:38 -04:00 |
|
|
|
acbeae075a
|
no need to suppress nvcc warnings about pragmas with Clang as host compiler
|
2022-05-18 12:17:06 -04:00 |
|
|
|
2b51a92231
|
error check for per-atom eng/virial request
|
2022-05-18 10:13:56 -06:00 |
|
|
|
df2ecf5bf8
|
timings, energy, virial tallying
|
2022-05-18 08:49:31 -06:00 |
|
|
|
4f45ae2ef6
|
improve support for intel compilers on windows
|
2022-05-18 09:14:18 -04:00 |
|
|
|
5559491d7b
|
add missing overrides
|
2022-05-18 09:13:52 -04:00 |
|
|
|
ba0efbef31
|
include presets for intel compiler names on windows
|
2022-05-18 09:13:37 -04:00 |
|
|
|
7646592f05
|
recognize the new LLVM based intel compiler as intel compiler
|
2022-05-18 08:54:26 -04:00 |
|
|
|
02908f0468
|
modernize MKL FFT interface
|
2022-05-18 08:42:40 -04:00 |
|
|
|
6475d4b956
|
Skip Fortran unittests if no Fortran MPI support is found
|
2022-05-18 07:16:16 -04:00 |
|
|
|
d54f97736e
|
whitespace
|
2022-05-18 06:32:52 -04:00 |
|
|
|
1466620750
|
update googletest to the latest github commit
|
2022-05-18 06:09:42 -04:00 |
|
|
|
baa48946e5
|
add comment to please CodeQL
|
2022-05-18 00:56:10 -04:00 |
|
|
|
e7b9d03573
|
crank up epsilon for tip4p/cut styles some more
|
2022-05-18 00:28:42 -04:00 |
|
|
|
d8b37601a8
|
Merge pull request #3262 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2022-05-18 00:11:05 -04:00 |
|
|
|
d94bcd043b
|
enforce using a single thread with Kokkos and SNAP or PACE
|
2022-05-17 23:42:24 -04:00 |
|
|
|
15a727a7ff
|
avoid segfaults with Kokkos threads
|
2022-05-17 23:41:46 -04:00 |
|
|
|
e94275391c
|
Merge branch 'develop' into collected-small-changes
|
2022-05-17 22:10:15 -04:00 |
|
|
|
935c9a02d7
|
Merge pull request #3267 from athomps/born-rotated
Added Python wrapper that handles rotations to and from LAMMPS frame
|
2022-05-17 19:52:52 -04:00 |
|
|
|
55e0af930b
|
Merge pull request #3269 from yury-lysogorskiy/master
Update ML-PACE installation to v.2021.10.25.fix version
|
2022-05-17 19:50:49 -04:00 |
|
|
|
dbcc08ba00
|
more refactoring for memory usage
|
2022-05-17 16:26:53 -06:00 |
|
|
|
a5171beacd
|
make lammps-shell test compatible with MULTI-CONFIG CMake builders
|
2022-05-17 18:26:27 -04:00 |
|
|
|
72209b0617
|
Merge pull request #3258 from akohlmey/create-atoms-mesh
Create atoms from STL mesh
|
2022-05-17 18:11:41 -04:00 |
|
|
|
899764c00c
|
Merge pull request #3268 from akohlmey/update-kappa-example
Update KAPPA example
|
2022-05-17 17:18:45 -04:00 |
|
|
|
cebbd471cf
|
tweak unit test epsilon for portability to MacOS /w ARM
|
2022-05-17 17:15:42 -04:00 |
|
|
|
8ffe2a206c
|
Update ML-PACE installation to v.2021.10.25.fix version
|
2022-05-17 22:41:43 +02:00 |
|
|
|
e07b46c771
|
refactoring edits
|
2022-05-17 14:40:09 -06:00 |
|
|
|
f9efa426a7
|
Merge pull request #3256 from lammps/delete-atoms-exact
Delete atoms exactly by fraction or count
|
2022-05-17 16:25:21 -04:00 |
|
|
|
ae979aca4e
|
consistently use prefactor instead of pre-factor (the former was more common)
|
2022-05-17 16:20:10 -04:00 |
|
|
|
38d7fcee92
|
correct and update create_atoms mesh documentation
|
2022-05-17 16:16:32 -04:00 |
|
|
|
e7d072c593
|
add sanity check on radscale value, set radius also for quasi-random mode
|
2022-05-17 16:15:46 -04:00 |
|
|
|
510e78d4d3
|
test scripts
|
2022-05-17 12:44:11 -06:00 |
|
|
|
d487ab10e2
|
doc page and unittest tweaks
|
2022-05-17 12:00:40 -06:00 |
|
|
|
853e3ae99b
|
fix typo and clarify error message
|
2022-05-17 13:52:29 -04:00 |
|
|
|
dbb3e75f24
|
change partial to random
|
2022-05-17 11:02:42 -06:00 |
|
|
|
fe4782696e
|
silence compiler warnings
|
2022-05-17 06:03:01 -04:00 |
|
|
|
326b833d7f
|
(temporarily) disable Kokkos deprecation warnings in CMake presets in preparation for stable release
|
2022-05-17 06:02:50 -04:00 |
|
|
|
bf98df3264
|
silence compiler warnings
|
2022-05-16 23:20:04 -04:00 |
|
|
|
df40732343
|
Make cast to double explicit
|
2022-05-16 15:00:13 -04:00 |
|
|
|
d32885fbe3
|
Fix compiler warnings
|
2022-05-16 14:48:02 -04:00 |
|
|
|
659fd82a9e
|
Fix compiler warnings
|
2022-05-16 14:35:24 -04:00 |
|
|
|
db2d5b863d
|
Improved MPI portability and added reference log files
|
2022-05-16 08:22:45 -06:00 |
|
|
|
ee8a8b6cd0
|
Added Python wrapper that handles rotations to and from LAMMPS frame
|
2022-05-15 17:43:18 -06:00 |
|
|
|
b1ba616470
|
update KAPPA example for current code, to use thermo_modify colname, and compute kappa in input
|
2022-05-15 18:58:50 -04:00 |
|
|
|
44f3ad5620
|
update singularity image descriptions for newer versions of cuda and rocm
|
2022-05-15 08:11:50 -04:00 |
|
|
|
c0e5a03989
|
update tests for delete_atoms
|
2022-05-15 01:56:59 -04:00 |
|
|
|
f62363516c
|
streamline the refactored interface for delete_atoms partial some more
|
2022-05-15 01:56:45 -04:00 |
|
|
|
8e6b0425f7
|
apply clang-format
|
2022-05-14 18:01:34 -04:00 |
|
|
|
a79814793e
|
improve handling of hybrid styles and their arguments and errors
|
2022-05-14 17:56:44 -04:00 |
|
|
|
1f30d3f140
|
programming style
|
2022-05-14 17:56:12 -04:00 |
|
