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fca23dac72
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some style cleanup and simplified pair_style and pair_coeff input
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2024-03-27 07:29:31 -04:00 |
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713b308a99
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update ML-UF3 examples
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2024-03-27 07:25:36 -04:00 |
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fda433a7ee
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reformat and fix spelling and related issues
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2024-03-27 06:53:03 -04:00 |
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7323364d1d
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move examples
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2024-03-27 06:35:19 -04:00 |
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0d7c41b1c3
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update code owners list
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2024-03-27 06:30:20 -04:00 |
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f9a0ec83b4
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update .gitignore
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2024-03-27 06:28:35 -04:00 |
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7e09353e7c
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add ML-UF3 to compatible CMake preset files
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2024-03-27 06:28:23 -04:00 |
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dc0b0d8be8
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Added example potential files for W
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2024-03-26 13:18:26 -04:00 |
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ff39a03e83
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Removed trailing whitespaces
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2024-03-26 13:14:32 -04:00 |
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3a34b3eeaf
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Added uf3 examples to the examples directory
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2024-03-26 12:35:30 -04:00 |
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4e95db1bb7
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Added uf3 details to Commands_pair, Packages_details and Packages_list
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2024-03-26 12:34:29 -04:00 |
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b2809996b8
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fixed trailing whitespaces
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2024-03-25 17:45:06 -04:00 |
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06c4fc6590
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Removed LAMMPS errordocs
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2024-03-25 17:23:47 -04:00 |
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de43263e28
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Fixed lammps developer email-id and contributing authors section. Removed some old comments
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2024-03-25 17:18:11 -04:00 |
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d55f750dc6
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Fixed typos in the UF3 equation
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2024-03-25 15:17:43 -04:00 |
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5c536c8290
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Added ml-uf3 unittest
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2024-03-25 12:11:05 -04:00 |
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a720d0dc67
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Added ml-uf3 potential files
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2024-03-25 12:10:31 -04:00 |
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923e251540
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Added documentation for ml-uf3
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2024-03-25 12:10:01 -04:00 |
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9a23ddf88a
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Added ml-uf3 to cmake and make files
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2024-03-25 12:08:51 -04:00 |
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53c6959e52
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Added src files for uf3/kk
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2024-03-25 12:08:07 -04:00 |
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6dded43b2c
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Added ml-uf3 src files
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2024-03-25 12:07:18 -04:00 |
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810ae3cc45
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Merge pull request #4107 from Yi-FanLi/method_pimd
fix pimd/langevin: improve support for method==pimd
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2024-03-22 02:45:57 -04:00 |
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b22205493a
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Merge pull request #6 from akohlmey/method_pimd
Apply clang-format to your branch
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2024-03-21 22:53:15 -04:00 |
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cdab18f31f
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Merge pull request #4103 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-03-21 19:43:30 -04:00 |
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73eb12a204
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apply clang-format
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2024-03-21 12:17:06 -04:00 |
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b7def392fb
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correct p_cv computation for method=PIMD
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2024-03-21 11:55:13 -04:00 |
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8e3aa79a9e
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correct remove_com_motion for method=PIMD
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2024-03-21 11:32:30 -04:00 |
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5f6d3ad154
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allow t_vir and t_cv computation for method=PIMD
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2024-03-21 10:58:25 -04:00 |
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a8d07744c0
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split compute_cvir into 2 functions
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2024-03-21 10:55:48 -04:00 |
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2eb1ce98d9
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add compute_t_prim for method=PIMD
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2024-03-20 14:06:44 -04:00 |
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d123cd5440
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fix typo
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2024-03-20 04:57:03 -04:00 |
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2dd9560439
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add notes to python versions of lammps_extract_fix() that for global data one can only retrieve scalars
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2024-03-19 22:39:05 -04:00 |
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d0e2a846b2
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cosmetic
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2024-03-19 12:04:06 -04:00 |
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f8da51828a
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fix memory leaks in lammps_gather*concat() functions of the library interface
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2024-03-19 12:03:56 -04:00 |
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ee58003800
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update electron radius velocities and radii in EFF NH fixes analog to fix nve/eff
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2024-03-18 23:37:00 -04:00 |
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a824828ea0
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Merge branch 'develop' into collected-small-changes
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2024-03-18 22:00:33 -04:00 |
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b620c52b58
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Merge pull request #4105 from ndtrung81/gpu-sph-bugfix
Fixed bugs with sph gpu pair styles
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2024-03-18 21:59:33 -04:00 |
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e7075163f1
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update coding style
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2024-03-18 21:51:31 -04:00 |
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8f589ed536
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simplify using modern API
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2024-03-18 21:51:19 -04:00 |
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6a28e8d5f6
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Fixed bugs with sph gpu pair styles
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2024-03-18 13:27:21 -05:00 |
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0714c6fb67
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Merge pull request #4102 from stanmoore1/teamsize_fix
Fix Kokkos "team size too large" issue
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2024-03-18 12:34:45 -04:00 |
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8d4a384f34
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Improve cuFFT detection in CMake, similar to HIP
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2024-03-18 09:28:53 -06:00 |
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03bbc562ad
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improve error messages for invalid hybrid sub-styles
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2024-03-18 10:46:43 -04:00 |
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41ee1efa13
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fix bug in f2c string conversion detected by bound checking
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2024-03-18 10:27:38 -04:00 |
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505f7b3cb4
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add 'append' keyword for appending to output file
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2024-03-17 15:34:32 -04:00 |
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d97c7fffac
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spelling
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2024-03-17 15:13:13 -04:00 |
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1bbe87d9d2
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add 'append' keyword for appending to output file
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2024-03-17 15:13:04 -04:00 |
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866c059d2d
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improve error messages
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2024-03-17 01:17:11 -04:00 |
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fce15bf66f
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add support for appending to files to fix ave/time
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2024-03-17 01:17:01 -04:00 |
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2fe23b98f5
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modernize and enable clang-format
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2024-03-17 00:04:06 -04:00 |
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