429cd204c4
bugfix in dipole neigh list memory usage
2022-06-01 16:26:25 -06:00
d4ea5ca49e
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
5784fab588
starting to add timer-style variable
2022-05-05 17:04:50 -06:00
aa4787f604
complete region handling refactor
2022-04-16 00:17:39 -04:00
d6f7570d57
avoid redundant use of boolean literals
2022-04-10 20:47:31 -04:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
3bc91386a0
apply include statement updates suggested by running IWYU
2022-02-13 19:39:15 -05:00
d391ae845b
convert static class members with git info to functions to simplify auto-export on Windows
2022-01-27 17:20:05 -05:00
3dcfc0dfc6
skip redundant KOKKOS host/device styles info/help lists
2021-12-22 20:13:30 -05:00
c8512249b7
Merge branch 'develop' into modify-fix-compute-accessors
...
# Conflicts:
# src/PLUGIN/plugin.cpp
2021-10-27 21:14:05 -04:00
1247f4d67b
add function to print information about available compressions tools
2021-10-26 20:00:55 -04:00
8bf016eaef
use references when looping over fixes from list
2021-10-25 21:41:57 -04:00
d0416757b7
simplify using new APIs
2021-10-24 18:00:15 -04:00
2e362b1f3f
use get_(fix|compute)_by_id() instead of find_(fix|compute)()
2021-10-20 06:56:46 -04:00
47523da16b
allow single precision FFT introspection
2021-10-15 20:03:39 -04:00
ef04f6ca69
Merge pull request #2993 from akohlmey/collected_small_changes
...
Collected small changes and fixes
2021-10-14 15:32:42 -04:00
e56cc9be00
use initializer list instead of explicit constructor
2021-10-14 01:12:44 -04:00
afad3f42d5
Report only compatible GPU, i.e. no GPU if mixed/double precision is requested by the hardware does not support it
2021-10-13 21:15:16 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
cc2d23de21
use platform::cputtime()
2021-10-05 22:31:06 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
...
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
b1092cfa4e
detect C++20 standard
2021-09-14 11:56:43 -04:00
c8170c3388
fix mingw 32-bit vs 64-bit craziness
2021-09-13 10:14:34 -04:00
ede3762e84
detect a few more compilers
2021-09-13 00:29:04 -04:00
e070766915
including lmpwindows.h globally from lmptype.h does more harm than good
...
this addresses some (cross) compilation issues locally.
in the long run, this should be addressed by implementing issue #1884
where platform specific functionality is wrapped into a small library
of generic functions adapted for LAMMPS' needs (like utils:: does for
non-portable convenience functions).
2021-09-07 10:39:16 -04:00
a1e0341d8c
detect and update output for OpenMP version 5.1
2021-08-24 23:01:43 -04:00
e29bd3d157
update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
2021-08-06 14:07:43 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
1dc25b0e10
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
b8236c6402
improve error messages by printing unrecognized property
2021-06-08 11:19:21 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
aa6c6169a8
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/KOKKOS/nbin_kokkos.h
# src/KOKKOS/nbin_ssa_kokkos.h
# src/MOLECULE/bond_fene_expand.h
# src/USER-DPD/nbin_ssa.h
# src/USER-DPD/nstencil_half_bin_2d_ssa.h
# src/USER-DPD/nstencil_half_bin_3d_ssa.h
# src/USER-INTEL/nbin_intel.h
# src/USER-MISC/fix_propel_self.cpp
# src/USER-OMP/npair_full_multi_old_omp.h
# src/USER-OMP/npair_half_multi_old_newton_omp.h
# src/USER-OMP/npair_half_size_multi_newtoff_omp.h
# src/USER-OMP/npair_halffull_newtoff_omp.h
# src/USER-OMP/npair_halffull_newton_omp.h
# src/USER-OMP/npair_skip_omp.h
# src/main.cpp
# src/nbin_standard.h
# src/npair_full_multi_old.h
# src/npair_halffull_newtoff.h
# src/npair_halffull_newton.h
# src/npair_skip.h
# src/npair_skip_respa.h
# src/npair_skip_size.h
# src/npair_skip_size_off2on.h
# src/npair_skip_size_off2on_oneside.h
# src/nstencil_full_bin_2d.h
# src/nstencil_full_bin_3d.h
# src/nstencil_full_ghost_bin_2d.h
# src/nstencil_full_ghost_bin_3d.h
# src/nstencil_full_multi_2d.h
# src/nstencil_full_multi_3d.h
# src/nstencil_full_multi_old_2d.h
# src/nstencil_full_multi_old_3d.h
# src/nstencil_half_bin_2d_newtoff.cpp
# src/nstencil_half_bin_3d_newtoff.cpp
# src/nstencil_half_bin_3d_newton_tri.h
# src/nstencil_half_ghost_bin_2d_newtoff.cpp
# src/nstencil_half_ghost_bin_2d_newtoff.h
# src/nstencil_half_ghost_bin_3d_newtoff.cpp
# src/nstencil_half_ghost_bin_3d_newtoff.h
# src/nstencil_half_multi_2d.h
# src/nstencil_half_multi_2d_newtoff.h
# src/nstencil_half_multi_2d_newton_tri.h
# src/nstencil_half_multi_2d_tri.h
# src/nstencil_half_multi_3d_newtoff.h
# src/nstencil_half_multi_3d_newton_tri.h
2021-05-14 15:24:02 -04:00
9ef0395313
whitespace fixes
2021-05-12 06:30:52 -04:00
f0e52981f2
Merge branch 'master' into multi_epcc
2021-05-12 06:16:52 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
51847f70f2
Use fmt::localtime() in info.cpp
2021-05-10 18:42:26 -04:00
a687868c69
finalize available GPU hardware introspection functions
2021-05-10 16:34:27 -04:00
fbdcfb2f72
preliminary interface to detect whether a viable GPU is present
2021-05-10 09:16:51 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
f12f9166a5
Resolving merge conflicts, updating URLs
2021-05-05 11:19:44 -06:00
8e2ecbc7ac
detect Linux distribution, if possible and include in OS info output
2021-05-03 12:12:15 -04:00
f759e6ffcf
don't implicitly assume an undefined define equals 0
2021-04-23 15:51:43 -04:00
65cef12ae2
print compiled in accelerator configuration with ./lmp -h
2021-04-22 16:10:51 -04:00
fab571cf6b
IWYU reported header updates
2021-04-13 00:47:49 -04:00
d54384dd91
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
85d1257222
move redundant enumerator to Variable class definition in variable.h
2021-03-23 21:41:50 -04:00
692802921d
Add SYCL output to info command
2021-03-18 14:28:47 -04:00
3304dfcbfe
don't output null pointers as strings with fmtlib in variable info list
2021-03-16 13:31:56 -04:00
