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1753 Commits

Author SHA1 Message Date
Axel Kohlmeyer
b2a396da3c Merge pull request #2828 from tomswinburne/snap-scale 
Adding scale parameter to pair/snap for fix/adapt
 2021-07-07 16:10:11 -04:00
tomswinburne
71f82e81d7 Merge branch 'snap-scale' into fm 2021-07-06 17:23:24 +02:00
tomswinburne
3675bef2b0 doc 2021-07-06 14:06:27 +02:00
Axel Kohlmeyer
430e7e962f Merge branch 'master' into dielectric-updates 
# Conflicts:
#	src/DIELECTRIC/Install.sh
#	src/DIELECTRIC/pppm_disp_dielectric.cpp
#	src/DIELECTRIC/pppm_disp_dielectric.h
 2021-07-03 15:27:57 -04:00
Trung Nguyen
021e8a404d Updated example data files 2021-07-02 12:20:26 -05:00
Axel Kohlmeyer
58196d57f1 New package DPD-BASIC with pair styles dpd, dpd/tstat, dpd/ext, dpd/ext/tstat 2021-07-01 00:51:55 -04:00
Axel Kohlmeyer
16002ddb54 rename some more example folders 2021-06-29 21:48:57 -04:00
Axel Kohlmeyer
9d208c9ebd rename some examples folders 2021-06-29 20:25:18 -04:00
Axel Kohlmeyer
878795e64a bulk rename of remaining USER- packages 2021-06-29 20:12:59 -04:00
Axel Kohlmeyer
1dc25b0e10 rename USER-OMP to OPENMP 2021-06-29 17:48:22 -04:00
Axel Kohlmeyer
c085e55695 rename USER-SMD package to MACHDYN 2021-06-29 17:19:39 -04:00
Axel Kohlmeyer
8bf6805e1d rename USER-LB to LATBOLTZ 2021-06-29 17:07:14 -04:00
Axel Kohlmeyer
dc3efd17d2 rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias) 2021-06-29 16:59:05 -04:00
Axel Kohlmeyer
efaec31a84 rename USER-CGDNA and USER-CGSDK to CG-DNA and CG-SDK 2021-06-29 15:28:27 -04:00
Axel Kohlmeyer
7390d8e344 remove bogus folder 2021-06-29 11:31:31 -04:00
Axel Kohlmeyer
4342987043 rename example folders 2021-06-29 11:23:47 -04:00
Axel Kohlmeyer
8f60a54656 update USER-RANN example to run faster and provide reference logs 2021-06-22 12:27:05 -04:00
Axel Kohlmeyer
ddc596170e Merge pull request #2803 from akohlmey/collected-small-changes 
Collected small changes
 2021-06-21 12:59:16 -04:00
Axel Kohlmeyer
a90a48c038 update ASPHERE box/srd example 2021-06-17 10:35:07 -04:00
Axel Kohlmeyer
5a511c2e92 whitespace 2021-06-17 09:56:14 -04:00
macstein
ec0f47642a delete old log files 2021-06-14 11:44:05 -07:00
macstein
6a4420ba5c updated log files from the latested run 2021-06-14 11:40:45 -07:00
Axel Kohlmeyer
84d04752d3 update log files. make Si example (much) smaller 2021-06-13 17:40:00 -04:00
macstein
e64ec4647a Delete dump.myforce.3 2021-06-09 20:45:06 -07:00
macstein
06aa6b737e Delete dump.myforce.2 2021-06-09 20:44:56 -07:00
macstein
399de7dbf8 Delete dump.myforce.1 2021-06-09 20:44:45 -07:00
macstein
b4e9e99067 Delete dump.myforce.0 2021-06-09 20:44:32 -07:00
macstein
72ae091aa6 Merge remote-tracking branch 'upstream/master' into mliap_so3_ver2 
To have a fetch
 2021-06-09 20:31:46 -07:00
macstein
75fd4e9eec update 2021-06-09 16:59:59 -07:00
Axel Kohlmeyer
13b8c63e7a Merge branch 'master' into user-dielectric 2021-06-05 11:14:44 -04:00
Trung Nguyen
b9e9dda1ab Updated example input scripts, data files and README 2021-06-02 12:03:46 -05:00
Richard Berger
49536ce02c Make compliance.py Python 3 compatible 2021-06-01 15:15:11 -04:00
Trung Nguyen
c12f7e226b More cleanup to fix polarize*, access to the per-atom variables from the Atom class, and updates to doc pages 2021-06-01 11:22:14 -05:00
Trung Nguyen
30e18a1b76 Added compute efield/atom and citation for the fixes polarize* 2021-05-28 16:06:36 -05:00
Axel Kohlmeyer
012003c68a Merge branch 'master' into pair_rann 
# Conflicts:
#	cmake/CMakeLists.txt
#	cmake/presets/all_off.cmake
#	cmake/presets/all_on.cmake
 2021-05-26 15:17:30 -04:00
Axel Kohlmeyer
9e1db61b41 Merge branch 'master' into pair-style-nnp 2021-05-25 16:44:55 -04:00
Axel Kohlmeyer
2e6a0112d3 update URLs in some more files 2021-05-24 16:19:37 -04:00
Trung Nguyen
2a33e3674e Added src/USER-DIELECTRIC and examples/USER/dielectric 2021-05-24 14:51:28 -05:00
Axel Kohlmeyer
63ecb77303 fix some more URLs 2021-05-24 15:38:27 -04:00
Axel Kohlmeyer
61b1126c3d Merge branch 'master' into pair_rann 
# Conflicts:
#	cmake/CMakeLists.txt
#	src/Makefile
 2021-05-24 12:21:04 -04:00
Axel Kohlmeyer
10961b8cb6 update to upstream 2021-05-21 16:15:31 -04:00
Stan Gerald Moore
fb3fdb43a1 Tweak ASPHERE examples 2021-05-17 10:27:57 -06:00
Stan Gerald Moore
640a46ec3f Fix broken examples 2021-05-17 08:29:54 -06:00
Andreas Singraber
31a55f1f76 Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp 2021-05-16 22:54:29 +02:00
Axel Kohlmeyer
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
Axel Kohlmeyer
f121ae98d6 forget to update 2021-05-13 11:34:58 -04:00
taylor-a-barnes
53397fdda5 Expand MDI examples README 2021-05-12 18:31:10 -04:00
taylor-a-barnes
64fa70f8d2 Add USER-MDI README file 2021-05-12 18:31:10 -04:00
taylor-a-barnes
a731c43000 Add docs for mdi_engine command and fix 2021-05-12 18:31:10 -04:00
taylor-a-barnes
2854ea29a5 Add additional MDI examples 2021-05-12 18:31:10 -04:00