b9e9dda1ab
Updated example input scripts, data files and README
2021-06-02 12:03:46 -05:00
49536ce02c
Make compliance.py Python 3 compatible
2021-06-01 15:15:11 -04:00
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
30e18a1b76
Added compute efield/atom and citation for the fixes polarize*
2021-05-28 16:06:36 -05:00
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
9e1db61b41
Merge branch 'master' into pair-style-nnp
2021-05-25 16:44:55 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
2a33e3674e
Added src/USER-DIELECTRIC and examples/USER/dielectric
2021-05-24 14:51:28 -05:00
63ecb77303
fix some more URLs
2021-05-24 15:38:27 -04:00
61b1126c3d
Merge branch 'master' into pair_rann
...
# Conflicts:
# cmake/CMakeLists.txt
# src/Makefile
2021-05-24 12:21:04 -04:00
10961b8cb6
update to upstream
2021-05-21 16:15:31 -04:00
0c6857914d
Adding example, misc patches
2021-05-18 20:57:24 -06:00
fb3fdb43a1
Tweak ASPHERE examples
2021-05-17 10:27:57 -06:00
640a46ec3f
Fix broken examples
2021-05-17 08:29:54 -06:00
31a55f1f76
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-05-16 22:54:29 +02:00
aa6c6169a8
Merge branch 'master' into prepare-clang-format
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# 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
f121ae98d6
forget to update
2021-05-13 11:34:58 -04:00
53397fdda5
Expand MDI examples README
2021-05-12 18:31:10 -04:00
64fa70f8d2
Add USER-MDI README file
2021-05-12 18:31:10 -04:00
a731c43000
Add docs for mdi_engine command and fix
2021-05-12 18:31:10 -04:00
2854ea29a5
Add additional MDI examples
2021-05-12 18:31:10 -04:00
4a0b71f66b
Add MDI example
2021-05-12 18:31:10 -04:00
e960674cea
Merge pull request #2536 from jtclemm/multi_epcc
...
Add faster method for multi neighboring
2021-05-12 15:25:28 -04:00
8617770592
Merge pull request #2511 from samueljmcameron/fix_bd_sphere
...
Add USER-BROWNIAN package
2021-05-12 13:51:42 -04:00
1d10147cb6
reformat and shorten new example inputs
2021-05-12 07:53:18 -04:00
986a72ff6e
remove executable permissions on non-executable files
2021-05-12 06:32:58 -04:00
f0e52981f2
Merge branch 'master' into multi_epcc
2021-05-12 06:16:52 -04:00
824dff8181
update .clang-format file from src and update files
2021-05-11 22:48:06 -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
57a2f21757
add/update USER-BROWNIAN example inputs and logs
2021-05-11 21:13:10 -04:00
92c5951d6c
Update to latest changes from upstream
2021-05-11 17:49:03 -04:00
e1b2235d36
Update py_nve.py
2021-05-10 18:42:27 -04:00
147e561dca
Update in.fix_python_invoke_neighlist example
2021-05-07 12:51:58 -04:00
49a7bb57de
add clang-format support to plugin examples
2021-05-05 23:51:12 -04:00
f12f9166a5
Resolving merge conflicts, updating URLs
2021-05-05 11:19:44 -06:00
6f5881e151
Merge pull request #2710 from msvbd/dpd_extended
...
Generalized DPD pair styles: dpd/ext and dpd/ext/tstat
2021-04-30 13:26:16 -04:00
b88cdd6890
Corrected implementation of ellipsoidal dynamics, made ashared base class for the time-integrators, templated the time-integrators (and so reversed changes that this PR had previously made to random_mars src files), combined docs of all three integrators.
2021-04-30 16:30:04 +01:00
95285f9365
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-04-26 23:52:59 +02:00
49b540381c
Merge branch 'master' into dpd_extended
2021-04-23 15:03:03 -04:00
b2bfb26161
Merge https://github.com/lammps/lammps into pair_rann
2021-04-23 10:35:35 -05:00
3ac2b36993
add link to Commands_pair.rst
2021-04-23 16:10:00 +02:00
2e63d126e3
change dir to MISC
2021-04-23 15:49:11 +02:00
ad02e9df69
Added example of SPCE hydration, LJ + q
2021-04-22 18:40:45 +02:00
f856030203
update example inputs and log files for current state of affairs
2021-04-21 15:22:00 -04:00
56be6d8ec2
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-04-20 23:20:14 +02:00
799fb284c8
small updates to the QEQ package for better testing
...
- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning
- add a scalar compute to retrieve the number of QEq itration from the fix
- update the buck example input to run all QEq methods from a common restart
- document changes
2021-04-20 14:00:51 -04:00
58549fa10d
Merge branch 'clean-master2' of github.com:julient31/lammps into STT2
2021-04-19 17:32:16 -06:00
f2096ded96
- improved design of test_problem
...
- cleaned up langevin/spin
- started doc for stt and hexaniso
2021-04-19 17:09:53 -06:00
6f343aaeed
add UNITS keyword comments to fix qeq parameter files
2021-04-18 04:02:18 -04:00
668b74bc09
Merge branch 'master' into spin-kokkos
2021-04-16 17:08:38 -04:00
