|
|
a01a6f3a27
|
silence compiler warning
|
2024-01-12 11:58:44 -05:00 |
|
|
|
bfd15408ba
|
correct factor 2 force error for m=1 in angle style cosine/periodic
|
2024-01-12 11:49:31 -05:00 |
|
|
|
48e0859f0d
|
improve compatibility of oneapi.cmake preset
|
2024-01-04 11:22:39 -05:00 |
|
|
|
66930a4e5c
|
flag error if using INTEL package kspace styles with run style verlet/split
|
2023-12-22 13:37:38 -05:00 |
|
|
|
c434b96a9b
|
remove cached copy of "layout" since this was not always initialized when used
|
2023-12-22 11:31:48 -05:00 |
|
|
|
6d3945d367
|
gracefully handle reaxff parameter files without hydrogen bond parameters
|
2023-12-21 16:08:19 -05:00 |
|
|
|
84443eb114
|
Backport cmap fixes for compatibility with charmm-gui from develop branch
|
2023-12-16 23:33:24 -05:00 |
|
|
|
e37b579237
|
relax epsilon to be compatible with most recent GCC compilers on Fedora 39
|
2023-12-16 23:25:23 -05:00 |
|
|
|
58c2c89d1b
|
avoid that mliappy is initialized multiple times
|
2023-12-16 23:20:29 -05:00 |
|
|
|
023960e7d5
|
remove ineffective macOS hack
|
2023-12-14 23:29:59 -05:00 |
|
|
|
84975f31cb
|
flag as maintenance branch again
|
2023-12-14 21:13:56 -05:00 |
|
|
|
9befd421ca
|
workaround hack for macOS
|
2023-12-14 18:07:50 -05:00 |
|
|
|
b3e54549db
|
safely copy balance shift dimension string with proper termination
|
2023-12-14 17:32:20 -05:00 |
|
|
|
85393862af
|
fix typos
|
2023-12-14 16:48:25 -05:00 |
|
|
|
ac1db251cb
|
recover compilation
|
2023-12-14 16:24:22 -05:00 |
|
|
|
3f48d48eea
|
add missing dependency
|
2023-12-14 16:00:10 -05:00 |
|
|
|
d9804d7590
|
Fix issues with sorting neigh list by cutoff distance
|
2023-12-14 15:46:32 -05:00 |
|
|
|
4128d52e1c
|
Bugfix: port missed changes from #3846
|
2023-12-14 15:45:51 -05:00 |
|
|
|
2d961e76b3
|
flag update #2 to stable release
|
2023-12-13 00:32:59 -05:00 |
|
|
|
016c9ef4b2
|
Use PyConfig to initialize Python
|
2023-12-13 00:30:49 -05:00 |
|
|
|
e69c65431f
|
silence preprocessor warning from leaking internal define in cython generated code
|
2023-12-13 00:29:42 -05:00 |
|
|
|
a40e9222aa
|
add valgrind suppressions for MPICH on Fedora 39
|
2023-12-13 00:29:05 -05:00 |
|
|
|
283e2103e3
|
update fix adapt/fep from fix adapt. only supports 2-d parameters for pair styles
|
2023-12-06 14:35:05 -05:00 |
|
|
|
2808e6fc52
|
fix typo
|
2023-12-06 06:58:55 -05:00 |
|
|
|
c742b20c5a
|
update Purge.list and avoid redundant checks
|
2023-12-03 23:27:53 -05:00 |
|
|
|
530f487dd7
|
must do region check only when region is active
|
2023-12-03 11:22:35 -05:00 |
|
|
|
ba8ca9258b
|
correct dpi to get proper image scaling in PDF output
|
2023-12-02 16:35:01 -05:00 |
|
|
|
cd21f67cc6
|
avoid copying over terminating null
|
2023-12-02 16:22:43 -05:00 |
|
|
|
07257595ff
|
use r_c consistently
|
2023-12-01 05:52:49 -05:00 |
|
|
|
413d485617
|
recreate compute xrd mesh image with reasonable dpi setting and used PNG format
|
2023-12-01 01:32:28 -05:00 |
|
|
|
8759a18437
|
handle thermo_modify energy yes correctly
|
2023-11-30 10:33:54 -05:00 |
|
|
|
f79e9a113f
|
error out when no per-type masses are set. warn if both per-type and per-atom masses are used.
|
2023-11-27 07:47:55 -05:00 |
|
|
|
c1fa89186a
|
correct fix mvv/* compatibility checks in DPD-MESO package
|
2023-11-26 10:31:50 -05:00 |
|
|
|
609f5ec64b
|
restore using nvcc_wrapper with kokkos-cude.cmake preset
|
2023-11-25 05:58:05 -05:00 |
|
|
|
38b79eeb9b
|
some compilers require a code block to follow OpenMP pragmas, even if empty.
|
2023-11-24 14:53:53 -05:00 |
|
|
|
7035249abd
|
remove redundant code and fix memory leaks
|
2023-11-24 05:06:53 -05:00 |
|
|
|
816d74d80c
|
make compatible with Kokkos 3.7
|
2023-11-23 14:25:05 -05:00 |
|
|
|
4926164050
|
report Kokkos library version and OpenMP standard version
|
2023-11-23 12:38:59 -05:00 |
|
|
|
a102d64a95
|
detect newer OpenMP standard versions
|
2023-11-23 12:38:46 -05:00 |
|
|
|
77db8e422a
|
add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep
|
2023-11-23 12:38:27 -05:00 |
|
|
|
ee0c5dc121
|
Update CODEOWNERS for cmake
|
2023-11-21 15:48:40 -05:00 |
|
|
|
184f5a7f5e
|
copy intel C++17 compiler hack to Kokkos makefiles
|
2023-11-21 13:00:09 -05:00 |
|
|
|
162b9c3ff3
|
tweak intel compiler makefile for traditional build
|
2023-11-21 12:59:54 -05:00 |
|
|
|
4d06a9928f
|
reduce warnings when compiling with intel classic compilers
|
2023-11-21 12:58:57 -05:00 |
|
|
|
938682a751
|
lower the C++ standard to 14 for some files when compiling with intel classic compiler
|
2023-11-21 12:58:33 -05:00 |
|
|
|
00bccbf067
|
check if creating unix domain socket failed
|
2023-11-17 03:20:23 -05:00 |
|
|
|
67085517ff
|
avoid segfault on command errors in force style unit tests and print error mesage instead
|
2023-11-16 22:10:15 -05:00 |
|
|
|
3a2d94822a
|
throw error for illegal replication values
|
2023-11-15 08:03:38 -05:00 |
|
|
|
c272e8f94f
|
Avoid integer division
|
2023-11-15 07:35:26 -05:00 |
|
|
|
7f41eb6d9a
|
Need force_clear for atom_vec_spin_kokkos
|
2023-11-15 07:35:12 -05:00 |
|
