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13f0e37a57
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Merge pull request #4201 from lammps/amoeba-doc-page
Fix errors in fix amoeba/pitorsion doc page
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2024-06-21 12:17:26 -04:00 |
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eba1599f9c
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typo comment change
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2024-06-21 09:35:10 -06:00 |
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de684a15b6
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typo code change
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2024-06-21 09:33:12 -06:00 |
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fc539b46ea
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change all function ptrs and 2 example dump files
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2024-06-21 09:23:04 -06:00 |
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7dae9c05ba
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changes for triclinic function ptr init
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2024-06-21 08:59:09 -06:00 |
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d0da16070b
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one more change
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2024-06-21 08:00:50 -06:00 |
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6b42545044
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fix errors in fix amoeba/pitorsion doc page
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2024-06-21 07:51:49 -06:00 |
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241a8dda63
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Merge pull request #4200 from akohlmey/collected-small-changes
Collected small fixes for development version
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2024-06-21 09:42:57 -04:00 |
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fe13768fa4
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remove unused class member
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2024-06-21 01:16:50 -04:00 |
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c7f386ce9f
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fix missing arguments and cut-n-paste error reported by coverity scan
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2024-06-21 01:13:36 -04:00 |
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a6d51b7cc8
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follow LAMMPS programming style more closely
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2024-06-21 01:04:55 -04:00 |
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41d24f5d57
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apply clang-format
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2024-06-21 01:02:02 -04:00 |
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6d1fb9eb62
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fix typo
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2024-06-20 20:31:24 -04:00 |
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fc98f626b4
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Merge branch 'develop' into collected-small-changes
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2024-06-20 20:13:22 -04:00 |
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7e8f956e05
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remove accidental commit
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2024-06-20 20:09:28 -04:00 |
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8ce284f125
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Merge pull request #4145 from jrgissing/improve_type_label_support
Improve type label support
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2024-06-20 16:30:22 -04:00 |
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dfabe5d333
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2024-06-20 16:25:43 -04:00 |
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65f2767d9d
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Merge pull request #4169 from ohenrich/cg-dna
CG-DNA: Real units and potential reader
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2024-06-20 16:25:16 -04:00 |
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734fdf4a46
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rename CG-DNA potential files
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2024-06-20 14:33:26 -04:00 |
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00d7aa935f
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follow LAMMPS programming style more closely, silence compiler warnings
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2024-06-20 09:39:21 -04:00 |
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001ac67b3b
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apply clang-format
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2024-06-20 09:23:32 -04:00 |
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c8dc135b8f
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update according to "include-what-you-use" principles
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2024-06-20 09:22:32 -04:00 |
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2dc7de417a
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Merge branch 'develop' into improve_type_label_support
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2024-06-20 08:56:02 -04:00 |
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9c8c04a7b4
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Merge branch 'develop' into cg-dna
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2024-06-20 02:44:29 -04:00 |
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8d69bd77ef
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don't throw an error when reading QEq parameters from file
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2024-06-19 18:28:04 -04:00 |
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71c5e04121
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Merge pull request #4179 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-06-19 17:39:57 -04:00 |
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cb0af02748
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Merge pull request #4193 from akohlmey/extra-command-package
Create new EXTRA-COMMAND package
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2024-06-19 15:06:20 -04:00 |
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ddec24308c
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small docs and spelling corrections and updates
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2024-06-19 15:04:14 -04:00 |
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778d11c79e
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2024-06-19 14:46:04 -04:00 |
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80556214e4
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remove unused class member
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2024-06-19 13:57:10 -04:00 |
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629a9cbe3d
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Merge pull request #4188 from Eddy-Barraud/dpd_charged
add pair styles dpd/coul/slater/long and dpd/coul/slater/long/gpu
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2024-06-19 13:50:46 -04:00 |
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c4f5605518
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Merge pull request #4197 from rbberger/library_interface_update
library: add comm->procgrid to extract_global
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2024-06-19 12:04:07 -04:00 |
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9b419b669d
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Merge pull request #4192 from gtribello/fix-plumed-cmake
Update to Plumed interface
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2024-06-19 12:03:43 -04:00 |
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ef902b03f9
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Merge branch 'develop' into collected-small-changes
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2024-06-19 12:02:56 -04:00 |
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4e0bf6137d
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Merge pull request #4110 from uf3/ml-uf3
Implementation of pair_style uf3 and uf3/kk
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2024-06-19 11:43:32 -04:00 |
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45508baee5
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major refactor for restart, data file handling. removal of dead code.
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2024-06-19 11:09:56 -04:00 |
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6ada6b7bf2
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update example for dpd/coul/slater/long
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2024-06-19 11:00:21 -04:00 |
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0aff26705c
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correct force style input
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2024-06-19 10:40:19 -04:00 |
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37572225f4
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Merge pull request #4191 from akohlmey/pair-hybrid-molecule
Add new pair style hybrid/molecular
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2024-06-19 00:49:37 -04:00 |
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83a024b26b
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add force style test
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2024-06-18 21:41:34 -04:00 |
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71b38521c5
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reformat and remove duplicate NP_MULTI_OLD flags
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2024-06-18 21:21:20 -04:00 |
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2a132dfe8f
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add tests for PyLammps to check new exports
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2024-06-18 21:13:33 -04:00 |
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19a8313578
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switch proc_grid to procgrid with backward compatibility for PyLammps
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2024-06-18 21:13:14 -04:00 |
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b9f8a5b811
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Merge pull request #4184 from stanmoore1/pair_soft_kk
Add Kokkos version of `pair_style` soft
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2024-06-18 20:52:34 -04:00 |
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d54f38ff62
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whitespace
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2024-06-18 20:46:32 -04:00 |
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740b206e7f
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Tightened up the definitions of deltamu's and conc's
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2024-06-18 11:04:47 -06:00 |
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43cc8696dd
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mention that verlet/split is not available for TIP4P
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2024-06-18 08:46:18 -04:00 |
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41227e0e93
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apply param per type check only on atom types in fix group
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2024-06-18 08:35:18 -04:00 |
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3d1f933e21
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port QEq parameter check from fix qeq/reaxff to fix qeq/shielded
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2024-06-18 07:05:29 -04:00 |
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5e72dc0d6b
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error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid
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2024-06-18 06:59:12 -04:00 |
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