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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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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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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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88ccaeddc1
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always return initialized data when extracting per-type info
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2024-06-18 06:58:26 -04:00 |
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ab800b4e26
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skip over groups with whitepsace in their name so we don't create illegal index files
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2024-06-17 17:23:05 -04:00 |
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c867bb3e28
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enable and apply clang-format
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2024-06-17 17:00:00 -04:00 |
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9856ef7d81
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better error handling when processing index files with illegal group names
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2024-06-17 16:57:22 -04:00 |
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318b43f358
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update group2ndx/ndx2group docs
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2024-06-17 15:02:43 -04:00 |
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f4005e350a
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update fix plumed API version check and add reminder comments to build files
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2024-06-17 07:11:56 -04:00 |
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4be1b41aef
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class n func rename
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2024-06-17 10:03:06 +02:00 |
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d8c88c70ea
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Merge pull request #4189 from evoyiatzis/patch-2
Update fep.py
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2024-06-16 01:27:42 -04:00 |
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7704227bfb
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Merge pull request #4195 from jtclemm/small-patches
Various small patches for GRANULAR and BPM packages
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2024-06-16 01:26:01 -04:00 |
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59fb8a6835
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avoid segfault trying to delete non-copied style
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2024-06-15 14:08:14 -04:00 |
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d2ea3b1ac5
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add some tests for new features
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2024-06-15 08:28:52 -04:00 |
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ee0dd80cbe
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fix another typo
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2024-06-15 06:17:13 -04:00 |
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9b52f66a5a
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fix typos
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2024-06-15 05:55:45 -04:00 |
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cb3aa07287
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update PyLammps to use added properties directly instead of parsing them.
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2024-06-14 20:21:19 -04:00 |
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1ce94e47d8
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also make "comm->ghost_velocity" accessible
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2024-06-14 20:20:53 -04:00 |
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77b610a2bd
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also make comm->style, comm->layout, and comm->mode accessible through the library interface
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2024-06-14 20:04:21 -04:00 |
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514039ed62
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library: add comm->procgrid to extract_global
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2024-06-14 08:10:24 -06:00 |
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a4ac48addf
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add example file and author contrib
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2024-06-14 10:13:48 +02:00 |
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03251e823f
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add terminal newline
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2024-06-13 15:20:12 -04:00 |
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