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1f86706710
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make more cases specifying cutoff Rc/r_c consistent
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2023-12-01 05:49:20 -05:00 |
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0d3f111627
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use r_c consistently
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2023-12-01 05:43:42 -05:00 |
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42ac8a9e9b
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use r_c consistently
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2023-12-01 05:36:25 -05:00 |
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e3574e84ec
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correct spelling of r_c
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2023-12-01 04:31:06 -05:00 |
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14d08f0284
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recreate compute xrd mesh image with reasonable dpi setting and used PNG format
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2023-12-01 00:37:42 -05:00 |
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97a0885145
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Merge pull request #3997 from ConnorSA/mlquip
adding the scale feature of quip calculator, allows fix adapt functio…
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2023-11-30 17:10:25 -05:00 |
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28e22862c8
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reformat
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2023-11-30 16:57:43 -05:00 |
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9aaa38d912
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mention tutorial files location
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2023-11-30 16:48:19 -05:00 |
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f6b644388c
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add moltemplate tutorial to HowTo section
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2023-11-30 16:41:19 -05:00 |
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6c992ee511
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rearrange and rewformulate content of the tip4p pair style docs to make it more obvious
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2023-11-30 14:53:24 -05:00 |
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605dc08e73
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whitespace
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2023-11-30 11:35:44 -07:00 |
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049fd06bdf
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handle thermo_modify energy yes correctly
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2023-11-30 10:31:30 -05:00 |
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00be75e084
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update example inputs and logs for change in ReaxFF required name
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2023-11-30 10:31:08 -05:00 |
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6ff87f5c39
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remove reax/c aliases and related code checking for them
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2023-11-30 05:41:05 -05:00 |
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a377f2a271
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document removal of "reax/c" aliases for ReaxFF pair styles and fixes
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2023-11-30 05:39:50 -05:00 |
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b0550648bf
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Added group filter to body random velocities
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2023-11-29 16:00:57 -05:00 |
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8339cdc76a
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properly weight vcm for rigid bodies
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2023-11-29 15:33:00 -05:00 |
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368ea39816
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fully integrate additions into distribution
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2023-11-29 02:12:23 -05:00 |
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fe418bbe77
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spelling
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2023-11-29 02:11:54 -05:00 |
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918cddfb90
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reformat to conform to LAMMPS writing style
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2023-11-29 02:11:44 -05:00 |
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d39cd265ae
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make citations consistent
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2023-11-29 02:11:18 -05:00 |
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a38fade483
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whitespace fixes
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2023-11-29 01:35:49 -05:00 |
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28a89100e8
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Merge branch 'develop' into snann_slcsa
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2023-11-29 01:34:17 -05:00 |
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04a7c6e920
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modernize arg parse syntax
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2023-11-29 00:35:59 -05:00 |
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e1c1cc34bb
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random velocities for bodies and mom arg for zero vcm
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2023-11-29 00:31:33 -05:00 |
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f36f846e19
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Merge branch 'develop' into mlquip
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2023-11-28 09:23:53 -05:00 |
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f83a3dd989
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whitespace one more time
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2023-11-28 09:23:31 -05:00 |
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7631f2baa2
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follow LAMMPS programming style more closely
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2023-11-28 09:22:31 -05:00 |
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34e373d114
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removed tabs and unsused itype variable
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2023-11-28 13:33:03 +00:00 |
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8c34f7f7b8
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switched 2D array out for scalar, and updated documentation
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2023-11-28 11:37:59 +00:00 |
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d57979eede
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Merge branch 'develop' of github.com:lammps/lammps into replicate_labelmap
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2023-11-28 12:09:57 +01:00 |
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dcb4127631
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Added label map copy to replicate.cpp
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2023-11-28 12:05:51 +01:00 |
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2825aeff48
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apply changes suggested by coverity scan
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2023-11-28 05:26:45 -05:00 |
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87c9891c07
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Merge remote-tracking branch 'public-lammps/develop' into feature/zbl
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2023-11-28 09:13:37 +01:00 |
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4fd63612f8
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correct misformatted tables
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2023-11-27 23:21:13 -05:00 |
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92220140ab
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indicate if Intel package SIMD directives are enabled
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2023-11-27 22:20:50 -05:00 |
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664ffbedac
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fixed a missed scale of vdw via quip_energy
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2023-11-28 03:16:37 +00:00 |
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bbef545675
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Merge pull request #3988 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-11-27 21:41:03 -05:00 |
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631dcc36de
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BUGFIX: TagPairPACEComputeNeigh - explicitly check if atom has neighbours (ncount>0), only them run parallel_reduce, otherwise set d_d_min and d_jj_min to default values
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2023-11-27 23:51:51 +01:00 |
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99f0a7aa8e
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upd version string in ML-PACE package
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2023-11-27 22:38:35 +01:00 |
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d76230c490
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Merge pull request #3993 from alphataubio/patch-1
Update atom_map_kokkos.cpp to fix overflow warning
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2023-11-27 15:09:39 -05:00 |
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d1290dc6cc
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add body copy for rigid bodies
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2023-11-27 14:22:40 -05:00 |
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b03bee49b3
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Small tweak to fix warning
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2023-11-27 11:48:42 -07:00 |
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7249aea5e5
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error out when no per-type masses are set. warn if both per-type and per-atom masses are used.
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2023-11-27 07:47:08 -05:00 |
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7dbd649683
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fix cut-n-paste bug
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2023-11-27 05:31:30 -05:00 |
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9e1f85518c
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avoid segfault with immediate variables
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2023-11-27 05:31:12 -05:00 |
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a1d2256e60
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Added example for use of compute sna/atom on a fixed number of neighbors + use of compute slcsa/atom for crystal structure classification on a case of HCP to BCC phase transition in Zr
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2023-11-27 09:22:03 +01:00 |
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1d25862146
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update documentation for the fact that exceptions in LAMMPS are always used
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2023-11-26 13:11:18 -05:00 |
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b90d63a192
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add versionaddded tag for new feature
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2023-11-26 11:00:02 -05:00 |
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088c5d72a8
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correct fix mvv/* compatibility checks in DPD-MESO package
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2023-11-26 10:31:24 -05:00 |
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