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fc0efd43fc
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added kokkos functinos to the list of functions registered for ML-IAP
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2023-02-23 15:53:43 +01:00 |
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2542778fa8
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Merge pull request #3656 from pnorbert/fix-deprecated-adios-init
Fix the adios2::ADIOS constructor calls that were deprecated in adios…
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2023-02-22 15:32:05 -05:00 |
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febaf55afe
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Fix the adios2::ADIOS constructor calls that were deprecated in adios 2.8 and removed in 2.9. The fix is backward compatible with older adios2 versions as well.
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2023-02-22 07:28:00 -05:00 |
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e86e67e8cd
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Merge pull request #3655 from evoyiatzis/master
More implementations of analytical expressions for compute born/matrix
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2023-02-21 16:19:35 -05:00 |
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e3003ce294
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Revert change in angle_cosine_shift.h
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2023-02-21 16:09:58 +02:00 |
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ea9a498fcf
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Include method declaration in angle_cosine_shift.h
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2023-02-21 15:54:13 +02:00 |
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9611347d1b
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Implement born_matrix in angle_cosine_delta.cpp
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2023-02-21 15:47:59 +02:00 |
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ee2b6315ec
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Include method declaration in angle_cosine_delta.h
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2023-02-21 15:46:34 +02:00 |
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ca8a1b80d9
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Implement born_matrix in angle_fourier_simple.cpp
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2023-02-21 10:25:04 +02:00 |
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994745bd53
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Include method declaration in angle_fourier_simple.h
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2023-02-21 10:23:18 +02:00 |
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a86302beb7
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Merge branch 'lammps:develop' into master
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2023-02-21 10:20:44 +02:00 |
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095e00e3e9
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Merge pull request #3649 from akohlmey/collected-small-fixes
Collected small fixes
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2023-02-20 15:23:20 -05:00 |
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2ea29affb8
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Merge pull request #3653 from rohskopf/mliap-gradforce
Eliminate gradforce loops in ML-IAP pair style
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2023-02-20 14:09:30 -05:00 |
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d5ba6f70f2
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enable and apply clang-format
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2023-02-20 12:48:39 -05:00 |
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f7aae84cf6
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make gradgradflag a compile time constant
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2023-02-20 12:48:23 -05:00 |
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c7eaee117e
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eliminate gradgradflag class member and use flag from data class instead
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2023-02-20 12:48:03 -05:00 |
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a59e4a961b
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Implement born_matrix in pair_lj96_cut.cpp
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2023-02-20 16:38:41 +02:00 |
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e1d013bf7b
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Include method declaration in pair_lj96_cut.h
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2023-02-20 16:36:59 +02:00 |
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dfc9da8020
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add link_check target calling linkchecker to manual build makefile
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2023-02-19 21:12:22 -05:00 |
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9220ea5695
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fix a bunch more broken links
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2023-02-19 20:48:54 -05:00 |
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7149143df8
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fix outdated or broken URLs and typos in URLs
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2023-02-19 16:11:22 -05:00 |
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472d32ee17
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Implement born_matrix in pair_harmonic_cut.cpp
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2023-02-19 17:59:53 +02:00 |
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7383daa23e
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Include method declaration in pair_harmonic_cut.h
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2023-02-19 17:57:30 +02:00 |
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29c5c1a0d3
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Implement born_matrix in bond_harmonic_shift.cpp
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2023-02-19 17:27:23 +02:00 |
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d300225f78
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Include method declaration in bond_harmonic_shift.h
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2023-02-19 17:25:28 +02:00 |
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8a5ee84901
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Implement born_matrix in angle_fourier.cpp
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2023-02-19 16:31:42 +02:00 |
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42b7c40020
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Include method declaration in angle_fourier.h
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2023-02-19 16:27:03 +02:00 |
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a875ef77cd
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Implement born_matrix in pair_lj_class2.cpp
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2023-02-18 20:23:40 +02:00 |
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863aec4c79
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Include method declaration in pair_lj_class2.h
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2023-02-18 20:21:44 +02:00 |
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ac506255a6
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Implement born_matrix in pair_born.cpp
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2023-02-18 11:18:27 +02:00 |
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c020aba17c
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Include method declaration in pair_born.h
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2023-02-18 11:16:55 +02:00 |
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ca7cb7bd0e
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Implement born_matrix in pair_buck.cpp
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2023-02-18 10:24:08 +02:00 |
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aa209e621d
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Include method declaration in pair_buck.h
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2023-02-18 10:21:23 +02:00 |
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ba80af3bd9
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Update Kokkos and confirm computes work
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2023-02-16 19:59:25 -07:00 |
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af4c45a52b
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Confirm computes still work and use gradgradflag = -1 for pair style
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2023-02-16 15:43:44 -07:00 |
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621283bb78
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Enclose gradforce loops in gradgradflag conditional
Co-authored-by: Nicholas Lubbers <nlubbers@lanl.gov>
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2023-02-16 12:16:53 -07:00 |
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33056a4fd3
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Merge pull request #3651 from stanmoore1/kk_3.7.1_update
Fix Kokkos compile error with NVIDIA Hopper GPU
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2023-02-15 16:51:49 -05:00 |
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8d3b06623e
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Merge pull request #3650 from evoyiatzis/master
Implementation of analytical expressions for Born matrix in bond_class2 & bond_gromos
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2023-02-15 16:11:09 -05:00 |
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f775de1884
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Fix Kokkos compile error with NVIDIA Hopper GPU
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2023-02-15 10:02:25 -07:00 |
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d13634cd6b
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move definition of MAXBIGINT_DOUBLE to variable.cpp
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2023-02-14 15:37:59 -05:00 |
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553a98036c
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Implement analytical expression for born_matrix in bond_gromos.cpp
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2023-02-14 10:19:49 +02:00 |
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7c951d60da
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Include method declaration in bond_gromos.h
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2023-02-14 10:17:27 +02:00 |
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864488adbb
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Implement analytical expression for born_matrix in bond_class2.cpp
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2023-02-14 09:39:39 +02:00 |
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115c09ce23
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Include method declaration in bond_class2.h
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2023-02-14 09:37:12 +02:00 |
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4dac68ef72
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Merge pull request #3644 from ndtrung81/gpu-gauss-bugfix
Fixed issues with gauss/gpu in bonded systems
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2023-02-13 16:07:01 -05:00 |
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9c7ba5a329
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remove debug printf()
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2023-02-13 10:56:02 -05:00 |
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a0760d0ca6
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improve error message
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2023-02-13 10:56:02 -05:00 |
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fbe30ffec6
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use MAXBIGINT_DOUBLE which does not overflow when casting back to bigint
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2023-02-13 10:56:02 -05:00 |
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e99ec32b4b
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enable and apply clang-format
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2023-02-13 10:56:02 -05:00 |
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401ac8c4f7
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make fallback url function available to plugin compilations
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2023-02-13 10:56:01 -05:00 |
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