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5bcfed5fce
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symlink potentials
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2024-08-12 22:02:57 -04:00 |
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a4bff8988b
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add missing potentials via symlinks
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2024-08-12 21:55:13 -04:00 |
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633ff19ab9
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fix up some EFF inputs and create conventional log files
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2024-08-12 21:51:59 -04:00 |
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2115ac8971
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use compliant box creation for 2d
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2024-08-12 21:25:42 -04:00 |
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8a77949db2
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cleanly demo/test using restart files without leaving binary files behind
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2024-08-12 21:19:46 -04:00 |
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462e9756ce
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fix box dimensions to comply with stricter requirement for 2d geometries
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2024-08-12 10:54:00 -04:00 |
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62665dd079
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Merge pull request #4266 from akohlmey/geturl-command
New geturl command to download files for LAMMPS inputs on demand
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2024-08-08 13:42:21 -04:00 |
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f197ce3165
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expose new introspection to library interfaces for consistency
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2024-08-07 10:37:20 -04:00 |
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e5957ccc19
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recreate example logs with new colvars version
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2024-08-05 22:12:30 -04:00 |
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6eb3679468
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add commented out commands for visualization with LAMMPS-GUI
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2024-07-29 19:59:22 -04:00 |
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2a99b9957d
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simplify and shorten charmmfsw example. add reference logs.
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2024-07-26 19:34:23 -04:00 |
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590c7dcf8f
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Merge branch 'lammps:develop' into spica-kk
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2024-07-25 13:54:44 -04:00 |
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3017630c01
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-07-18 18:40:22 -04:00 |
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1ed6e153b6
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Merge pull request #4214 from jtclemm/rheo
New multiphase fluids package
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2024-07-18 18:38:51 -04:00 |
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3b853adaac
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add lammps_extract_pair_dimension and lammps_extract_pair to library interface
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2024-07-16 01:38:21 -04:00 |
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a9a896c677
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Small doc changes, renaming status variable
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2024-07-15 17:19:51 -06:00 |
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b1a4f08dd2
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Update in.charmmfsw
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2024-07-07 16:56:00 -04:00 |
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06e8f8eab2
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cleanup
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2024-07-07 15:57:37 -04:00 |
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9c37e0f0df
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add charmmfsw example for kokkos gpu testing
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2024-07-07 15:32:12 -04:00 |
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62ac8d0ab3
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fixes
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2024-07-07 02:59:43 -04:00 |
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17d736c0f9
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Merge branch 'develop' into electrode
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2024-07-03 15:17:43 -04:00 |
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66552d80da
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Merge branch 'develop' into rheo
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2024-07-03 03:42:44 -04:00 |
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49c84dbe1e
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Bugfix virial with fix electrode
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2024-07-01 10:05:28 +02:00 |
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1326592f23
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Proofing RHEO package
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2024-06-28 17:07:23 -06:00 |
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4bb71195aa
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Allow NULL for eta in fix electrode
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2024-06-26 12:08:45 +02:00 |
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6ef8472481
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Merge commit 'refs/pull/4168/head' of github.com:lammps/lammps into kokkospod
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2024-06-24 23:52:39 -04:00 |
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e195f1759f
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Remove unused parameters, change command name, and update documentation and examples..
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2024-06-24 22:32:35 -04:00 |
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bf4aab68d3
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update sdk -> spica
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2024-06-24 17:45:53 -04:00 |
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b219bb8de8
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Merge conflicts
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2024-06-24 14:09:33 -06:00 |
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01a85639f9
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Merge branch 'develop' into kokkospod
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2024-06-23 03:56:39 -04:00 |
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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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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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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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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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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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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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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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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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11ef510a93
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Merge branch 'lammps:develop' into improve_type_label_support
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2024-06-13 19:26:42 -04:00 |
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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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fb23df7bf7
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example input file
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2024-06-13 17:35:45 +02:00 |
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80e96d8c9b
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Bugfix electrode piston example
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2024-06-13 17:00:01 +02:00 |
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610172b9dc
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Merge branch 'lammps:develop' into cg-dna
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2024-06-12 17:38:20 +01:00 |
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8a94faee58
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Updated i-pi example
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2024-06-04 23:48:17 +02:00 |
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fc0b155de9
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Dam example, generalizing non-quintic kernels
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2024-06-03 15:04:24 -06:00 |
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09a57c01da
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Corrected email address
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2024-05-28 11:02:57 +01:00 |
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75a325751e
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implement support for lammps_map_atom() to plugin loader, Fortran module, swig
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2024-05-25 07:01:28 -04:00 |
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2fbfa623cd
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fix fdotr and update the force-styles unittest
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2024-05-22 23:56:16 -04:00 |
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86abf4f680
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Fix input file bug and update examples
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2024-05-22 21:25:31 -04:00 |
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