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8f71979ba1
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update formatting in src folder with clang-format
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2021-08-23 20:46:09 -04:00 |
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e29bd3d157
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update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
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2021-08-06 14:07:43 -04:00 |
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2d5e8f050a
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Make Kokkos init/finalize calls safer
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2021-06-24 13:25:35 -06:00 |
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ddac9c21dc
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Update from master
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2021-06-24 11:57:21 -06:00 |
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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -04:00 |
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7fcd449864
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apply clang-format to all headers with some exceptions
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2021-05-14 19:16:07 -04:00 |
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aa6c6169a8
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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
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2021-05-14 15:24:02 -04:00 |
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8efab68db5
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integrate MDI wrapper directly into main.cpp
we can remove the header, since this dummy interface should not be used elsewhere.
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2021-05-13 11:41:05 -04:00 |
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1f7343d60f
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format tweaks
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2021-05-13 08:57:53 -04:00 |
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b21479e20a
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Added initial MolSSI Driver interface
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2021-05-12 18:31:10 -04:00 |
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68160e3f22
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switch to 100 chars columnwidth and apply clang-format to a few .cpp files
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2021-05-11 22:11:41 -04:00 |
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d1941392d3
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disable clang-format for all existing .cpp files (for now)
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2021-05-05 23:53:38 -04:00 |
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08a25af1c9
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catch format errors and print suitable error message
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2021-03-05 18:04:05 -05:00 |
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3042e28297
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try to catch format errors from fmtlib
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2021-02-26 14:08:38 -05:00 |
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5526cc2c53
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Fix issue with Kokkos::finalize and library interface
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2020-11-06 12:01:45 -07:00 |
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adf74b3a22
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use https://lammps.sandia.gov based URLs consistently
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2020-10-21 16:45:30 -04:00 |
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f541647d44
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some more IWYU tweaks
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2020-09-04 09:23:20 -04:00 |
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ed452c3624
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synchronize exception based and non-exception based code paths
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2020-07-11 13:12:34 -04:00 |
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fac3c70d02
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update style
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2020-07-04 04:47:38 -04:00 |
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fa7319e626
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drop fftw_cleanup() completely
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2020-05-15 16:57:44 -06:00 |
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58b304be62
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move fftw_cleanup() into LAMMPS::cleanup()
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2020-05-15 13:30:55 -06:00 |
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c967c09561
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correct compilation error with exceptions enabled in main.cpp
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2019-08-01 08:14:27 -04:00 |
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256531a29a
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put implementation header first for all remaining main folder source files
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2019-07-03 19:34:13 -04:00 |
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84e156d380
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first batch of changes suggested by using include-what-you-use tool
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2019-06-27 09:14:36 -04:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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e66c71e1ca
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fix linker error bug with fftw3 and -DFFT_SINGLE
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2018-03-21 12:13:09 -04:00 |
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c522b1b7a9
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add call to fftw_cleanup() before exiting to avoid bogus leak reports when compiling with FFTW v3.x
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2017-10-04 00:22:56 -04:00 |
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a477f26477
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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.
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2017-07-21 15:37:40 -04:00 |
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fab2f01a58
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15531 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-31 22:20:28 +00:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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a3017bc092
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13992 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-09-03 00:14:01 +00:00 |
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546ccbe611
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-28 23:51:23 +00:00 |
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16d803e49e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13932 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-22 00:18:47 +00:00 |
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3841dd58ca
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-21 22:55:12 +00:00 |
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1ba04dabf6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11393 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-01-30 18:30:18 +00:00 |
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ef9e700545
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-06 22:47:51 +00:00 |
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4643566b25
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7267 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-01 17:37:10 +00:00 |
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8c372f6c41
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7266 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-01 17:21:19 +00:00 |
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209f169cbc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2007-01-30 00:22:05 +00:00 |
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222c95507e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2006-09-27 19:51:33 +00:00 |
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