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ad25af56a9
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add reference in fix pimd/langevin document
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2023-03-17 15:29:26 -04:00 |
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5071b2f016
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update document notes part
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2023-03-15 17:25:25 -04:00 |
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4e0af69b67
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update documentation keyword part
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2023-03-15 17:06:28 -04:00 |
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aa84548002
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set mapflag=0 if there is only 1 bead
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2023-03-15 16:45:18 -04:00 |
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0aca0435ef
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delete mapflag input script interface
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2023-03-15 16:43:44 -04:00 |
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3f965a1c33
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format the specification of external pressure
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2023-03-15 16:25:56 -04:00 |
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f7bc270c00
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Do not initialized random number generator when there is no thermostat
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2023-03-15 14:51:04 -04:00 |
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77b9fe37ba
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delete dead code
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2023-03-15 14:00:56 -04:00 |
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2c6fe1e8bc
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add p_md calculation
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2023-03-15 13:57:42 -04:00 |
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a328537ee3
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Merge branch 'develop' of https://github.com/lammps/lammps into pimd_langevin
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2023-03-14 02:48:29 -04:00 |
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b4dc074638
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delete global variable inv_volume
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2023-03-14 02:46:31 -04:00 |
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266f8fb67e
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clean up fix pimd/langevin
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2023-03-13 23:42:25 -04:00 |
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e4ad330c2b
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Merge pull request #3675 from wmbrownIntel/mar2023_gpu_misc
Misc Improvements to GPU Package
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2023-03-13 21:43:08 -04:00 |
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92302d0f22
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Merge branch 'develop' into mar2023_gpu_misc
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2023-03-13 19:02:20 -04:00 |
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2d8936068e
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Merge pull request #3679 from ndtrung81/dielectric-bugfixes
Dielectric package doc update and bugfix
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2023-03-13 18:27:50 -04:00 |
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6bec23e7db
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Merge pull request #3668 from evoyiatzis/master
Implementation of analytical expressions for Born matrix
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2023-03-13 17:19:05 -04:00 |
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7b07fe04c8
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Merge pull request #3663 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-03-10 22:24:56 -05:00 |
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2b6c2e07a4
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add -help flag and help message output. step version number. update docs.
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2023-03-10 21:26:40 -05:00 |
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80233f353f
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port UTF-8 to ASCII substitution to msi2lmp and apply to reading .frc files
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2023-03-10 20:56:55 -05:00 |
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2dad2586f1
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update help message
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2023-03-10 20:16:39 -05:00 |
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b75a8e5d31
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Merge branch 'develop' into collected-small-changes
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2023-03-10 19:10:44 -05:00 |
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d28c3cf674
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Merge pull request #3680 from akohlmey/cmake-fixup-linking
Address double linking issue with Kokkos libraries
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2023-03-10 19:07:55 -05:00 |
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233c55337c
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fix typo
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2023-03-10 12:35:17 -05:00 |
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e8871d990a
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clarify
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2023-03-10 09:16:00 -05:00 |
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45da03340a
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update package info; delete unused code
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2023-03-10 02:56:44 -05:00 |
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f301c00406
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delete unused nmpimd_transform
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2023-03-10 02:37:15 -05:00 |
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da6d3de48e
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correct planck's constant for lj units
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2023-03-10 02:06:40 -05:00 |
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5a593f06f6
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apply make fix-whitespace
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2023-03-10 02:00:18 -05:00 |
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d5f6c7e0be
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Implement born_matrix in pair_lj_cut_coul_cut.cpp
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2023-03-09 10:06:04 +02:00 |
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544a4e3d7f
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Include method declaration in pair_lj_cut_coul_cut.h
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2023-03-09 10:03:57 +02:00 |
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7da2f62bf6
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Implement born_matrix in pair_nm_cut_coul_cut.cpp
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2023-03-09 08:33:57 +02:00 |
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0088607bc7
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Include method declaration in pair_nm_cut_coul_cut.h
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2023-03-09 08:31:44 +02:00 |
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4b434c9a03
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remove ifdefs
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2023-03-08 18:40:29 -05:00 |
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189be4625e
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improve/correct error messages for fix efield
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2023-03-08 18:25:58 -05:00 |
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2a3f753c41
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Merge branch 'pimd_langevin' of github.com:Yi-FanLi/lammps into pimd_langevin
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2023-03-08 17:09:16 -05:00 |
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bbed5adeac
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fix merge conflict
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2023-03-08 17:08:56 -05:00 |
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c3c99b701c
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correct underline
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2023-03-08 07:21:21 -05:00 |
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7e1a21ad6e
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Merge branch 'patch-1' of github.com:alanhsieh4444/lammps into collected-small-changes
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2023-03-08 07:19:55 -05:00 |
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c96ac858bf
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GPU Package: Adding JIT test for OpenCL prefetch support.
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2023-03-07 21:43:19 -08:00 |
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451f3f71b8
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Update molecule.rst
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2023-03-08 13:37:46 +08:00 |
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381d0445ed
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fix spelling issues
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2023-03-07 19:41:50 -05:00 |
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68ed9ec85e
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Merge branch 'develop' into collected-small-changes
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2023-03-07 19:39:26 -05:00 |
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01c03bddf6
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improve style mismatch warning messages in read_data
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2023-03-07 15:27:29 -05:00 |
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c2d0734bc4
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rerun updated examples and record log files
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2023-03-07 14:36:56 -05:00 |
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b21d915a7c
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simplify
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2023-03-07 13:52:34 -05:00 |
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2aa0e76ad9
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avoid linking errors due to nvcc wrapper warning silencing.
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2023-03-07 13:52:12 -05:00 |
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2a3d0458d5
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simplify
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2023-03-07 13:47:39 -05:00 |
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19a3e2f6b3
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CUDA 12 is now tested
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2023-03-07 13:47:09 -05:00 |
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4ed49d2f21
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make Input::file(const char *) function safe for passing a null pointer
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2023-03-07 13:44:34 -05:00 |
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ce1956e60b
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avoid linking errors due to nvcc wrapper warning silencing.
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2023-03-07 13:43:27 -05:00 |
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