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d73aec6c21
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add OpenMP version of angle style cosine/squared/restricted
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2024-03-29 21:31:40 -04:00 |
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428e22666d
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add unit test inputs for new styles
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2024-03-29 21:15:25 -04:00 |
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66a1e0103f
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gitignore
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2024-03-29 21:00:59 -04:00 |
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b712e46497
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doc fixes
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2024-03-29 21:00:51 -04:00 |
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f48677c5e9
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Merge branch 'develop' into restricted-angle
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2024-03-29 20:39:23 -04:00 |
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b79bccec6c
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Merge pull request #4098 from GenieTim/patch-1
Fix variables compatibility with chunk arrays
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2024-03-29 20:34:03 -04:00 |
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30f330718a
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more consistent error checks on variable length global vecs and arrays
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2024-03-29 16:53:18 -06:00 |
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7137290682
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Follow requested changes to patch
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2024-03-29 21:52:57 +01:00 |
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c684fa0920
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Merge branch 'lammps:develop' into patch-1
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2024-03-29 21:48:43 +01:00 |
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9c85e5a99b
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fix bug in option arg parsing of fix ave/correlate, also update doc page for fix ave/correlate/long
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2024-03-29 14:27:43 -06:00 |
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b8fc8e5e63
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Update dihedral_style.rst
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2024-03-29 11:18:11 +01:00 |
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a9deb029e3
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Add files via upload
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2024-03-29 11:15:36 +01:00 |
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42af73655c
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Add files via upload
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2024-03-29 11:05:29 +01:00 |
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996f5b9d52
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fix ttm doc formatting fixes
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2024-03-29 02:50:30 -04:00 |
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a13d53dd65
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disable references to cuFFT (which is not yet used)
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2024-03-28 16:14:44 -04:00 |
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2a8a7f6365
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Update angle_style.rst
Include link to rst file of the restricted angle potential
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2024-03-28 15:47:37 +01:00 |
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720705b7d2
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Add files via upload
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2024-03-28 15:44:15 +01:00 |
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0893a2d0a0
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Add files via upload
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2024-03-28 15:43:01 +01:00 |
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f8d8ed0946
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use correct character class escapes
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2024-03-27 17:52:13 -04:00 |
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3c8ba3d376
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Update codeowners so changes to domain can be ported to KOKKOS package
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2024-03-27 13:14:52 -06:00 |
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edcbd2e761
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Fix bug in Kokkos when shrink-wrapping with no atoms
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2024-03-27 13:04:23 -06:00 |
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e5ea8c2670
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silence compiler warnings
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2024-03-27 06:04:56 -04:00 |
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cd154abe73
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add "Incorrect format in ... section of data file" to Error_details and url
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2024-03-26 23:56:38 -04:00 |
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b01efd96a5
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add missing link and expand docs for Unknown identifier in data file error
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2024-03-26 23:27:44 -04:00 |
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c4eadd3a59
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change ordering of eigenvalues in jacobi3() function. update tests.
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2024-03-26 01:52:07 -04:00 |
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45fbe73f2b
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Simplify output of windows version. If unknown build number just output "Windows Build #####"
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2024-03-25 22:48:01 -04:00 |
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f3391199e7
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correct formatting of tables
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2024-03-25 14:26:39 -04:00 |
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857298b639
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fix typo
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2024-03-23 03:38:38 -04:00 |
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3be5008aa8
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must skip KOKKOS tests for any ML-IAP inputs using snap descriptors
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2024-03-22 23:54:18 -04:00 |
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000c8f510d
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apply clang-format
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2024-03-22 23:38:02 -04:00 |
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7bd7396b6a
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correct and complete conventional build package logic
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2024-03-22 23:29:42 -04:00 |
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e4035dd9d5
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correct CMake script logic
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2024-03-22 23:19:38 -04:00 |
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7d94880ecd
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silence compiler warnings and apply clang-format
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2024-03-22 22:57:44 -04:00 |
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f2cd41bb1c
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cleanup
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2024-03-22 16:57:39 -06:00 |
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20cfebd6f8
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Merge branch 'pace-mliap' of github.com:jmgoff/lammps_compute_PACE into pace-mliap
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2024-03-22 16:51:59 -06:00 |
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414d9608f8
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fixed whitespace in docs
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2024-03-22 16:51:27 -06:00 |
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cb1e18256e
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Merge branch 'lammps:develop' into pace-mliap
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2024-03-22 16:35:31 -06:00 |
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176414b8e7
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kokkos error and standard make
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2024-03-22 16:33:49 -06:00 |
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0b5722adc0
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Allow compute spin for groups other than all
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2024-03-22 18:44:12 -03:00 |
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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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36358d5b14
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Merge branch 'lammps:develop' into pace-mliap
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2024-03-21 09:32:33 -06:00 |
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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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b5d769bbbf
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Revert "Began CGDNA Howto"
This reverts commit c4b96704b27743c4e6b01166ea6d7e7a16480692.
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2024-03-20 16:23:17 +00:00 |
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