10e3595b57
separately catch exceptions thrown by new
2024-07-03 22:20:06 -04:00
8086228976
make communicator protected and use accessor instead. simplify
2023-04-15 21:54:13 -04:00
0cd5ae5f2e
remove -DLAMMPS_EXCEPTIONS and always enable the corresponding code paths
2023-04-15 17:49:08 -04:00
b21d915a7c
simplify
2023-03-07 13:52:34 -05:00
6c1ed6a9b5
use finalize wrappers from the LAMMPS library interface
2023-03-07 08:23:36 -05:00
40790f6c45
fix up non-KOKKOS case
2023-03-06 22:57:31 -05:00
21b2bf0253
avoid including accelerator_kokkos.h in main.cpp
2023-03-06 22:17:12 -05:00
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
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
b3ca238a61
silence warning
2021-10-06 17:44:57 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
...
this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
8f71979ba1
update formatting in src folder with clang-format
2021-08-23 20:46:09 -04:00
e29bd3d157
update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
2021-08-06 14:07:43 -04:00
2d5e8f050a
Make Kokkos init/finalize calls safer
2021-06-24 13:25:35 -06:00
ddac9c21dc
Update from master
2021-06-24 11:57:21 -06:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7fcd449864
apply clang-format to all headers with some exceptions
2021-05-14 19:16:07 -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
8efab68db5
integrate MDI wrapper directly into main.cpp
...
we can remove the header, since this dummy interface should not be used elsewhere.
2021-05-13 11:41:05 -04:00
1f7343d60f
format tweaks
2021-05-13 08:57:53 -04:00
b21479e20a
Added initial MolSSI Driver interface
2021-05-12 18:31:10 -04:00
68160e3f22
switch to 100 chars columnwidth and apply clang-format to a few .cpp files
2021-05-11 22:11:41 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
08a25af1c9
catch format errors and print suitable error message
2021-03-05 18:04:05 -05:00
3042e28297
try to catch format errors from fmtlib
2021-02-26 14:08:38 -05:00
5526cc2c53
Fix issue with Kokkos::finalize and library interface
2020-11-06 12:01:45 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f541647d44
some more IWYU tweaks
2020-09-04 09:23:20 -04:00
ed452c3624
synchronize exception based and non-exception based code paths
2020-07-11 13:12:34 -04:00
fac3c70d02
update style
2020-07-04 04:47:38 -04:00
fa7319e626
drop fftw_cleanup() completely
2020-05-15 16:57:44 -06:00
58b304be62
move fftw_cleanup() into LAMMPS::cleanup()
2020-05-15 13:30:55 -06:00
c967c09561
correct compilation error with exceptions enabled in main.cpp
2019-08-01 08:14:27 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
84e156d380
first batch of changes suggested by using include-what-you-use tool
2019-06-27 09:14:36 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
e66c71e1ca
fix linker error bug with fftw3 and -DFFT_SINGLE
2018-03-21 12:13:09 -04:00
c522b1b7a9
add call to fftw_cleanup() before exiting to avoid bogus leak reports when compiling with FFTW v3.x
2017-10-04 00:22:56 -04:00
a477f26477
add support for trapping floating point exception as an optional compile time feature
...
we may make this a run time setting by connecting this code to a command.
2017-07-21 15:37:40 -04:00
fab2f01a58
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15531 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-31 22:20:28 +00:00
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
a3017bc092
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13992 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-03 00:14:01 +00:00
546ccbe611
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-28 23:51:23 +00:00
16d803e49e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13932 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-22 00:18:47 +00:00
3841dd58ca
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:55:12 +00:00
1ba04dabf6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11393 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-30 18:30:18 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
4643566b25
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7267 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-01 17:37:10 +00:00
