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667ba0febb
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update README files to have more conventional options and settings
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2023-03-22 20:42:54 -04:00 |
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737ef160d2
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one more file
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2023-03-22 13:47:07 -06:00 |
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5e85baf919
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update of quantum code repos and instructions and log files
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2023-03-22 13:46:20 -06:00 |
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375eb46450
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README edits
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2023-03-22 09:24:04 -06:00 |
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c472821d67
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remove outdated MDI example folder
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2023-03-14 23:31:16 -04:00 |
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d459c3763d
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whitespace
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2023-03-14 13:53:04 -04:00 |
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c3dba53040
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update for more recent MDI and PySCF versions
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2023-03-14 13:52:56 -04:00 |
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04dfda9952
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update MDI LAMMPS-on-LAMMPS examples
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2023-03-14 12:00:20 -04:00 |
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d8d1235773
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update MDI library version to 1.4.16
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2023-03-14 11:59:19 -04:00 |
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ac848c91e9
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add versionadded tag for fix mdi/qmmm
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2023-03-12 17:19:50 -04:00 |
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6cb45a5e0f
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update minimal MDI test/demo for current code
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2023-03-12 17:08:17 -04:00 |
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11d220e956
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update .gitignore
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2023-03-12 16:49:45 -04:00 |
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c34f398b5c
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spelling and formatting fixes and improved consistency. fix broken/missing links.
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2023-03-12 16:48:21 -04:00 |
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a6185fa0b2
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fixup whitespace
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2023-03-12 00:56:17 -05:00 |
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1887495434
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Merge branch 'develop' into fix-mdi-qmmm
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2023-03-12 00:53:40 -05:00 |
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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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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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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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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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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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41c5ba98ab
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Merge pull request #3672 from lammps/update_codeowners
Update CODEOWNERS
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2023-03-07 12:30:57 -05:00 |
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710baff14d
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use finalize wrappers from the LAMMPS library interface
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2023-03-07 08:24:03 -05:00 |
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6c1ed6a9b5
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use finalize wrappers from the LAMMPS library interface
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2023-03-07 08:23:36 -05:00 |
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6d7d0f78d5
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Merge pull request #3674 from rbberger/gpu_rocm_bugfix
GPU package bugfix / cmake improvement
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2023-03-07 07:39:48 -05:00 |
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40790f6c45
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fix up non-KOKKOS case
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2023-03-06 22:57:31 -05:00 |
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642dccceb5
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fix up non-KOKKOS case
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2023-03-06 22:57:06 -05:00 |
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0b204c8cb3
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avoid including accelerator_kokkos.h in main.cpp
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2023-03-06 22:40:35 -05:00 |
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76cbc6f48d
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whitespace
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2023-03-06 22:40:27 -05:00 |
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3645ad9582
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Merge branch 'develop' into collected-small-changes
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2023-03-06 22:40:08 -05:00 |
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21b2bf0253
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avoid including accelerator_kokkos.h in main.cpp
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2023-03-06 22:17:12 -05:00 |
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795227d376
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Merge pull request #3677 from lammps/fix-balance-sort-option
Add sort option for load balancing commands
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2023-03-06 17:03:08 -05:00 |
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d13f8c6701
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Merge pull request #3676 from gtow-MD/develop
Updated fix_deposit documentation
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2023-03-06 15:47:12 -05:00 |
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2af1949a92
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whitespace
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2023-03-06 13:42:45 -05:00 |
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5909a0527b
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update list of packages included into the Windows builds.
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2023-03-06 13:39:50 -05:00 |
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