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0dd138666a
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update for accelerated versions
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2023-01-10 21:55:56 -05:00 |
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33b9fec150
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synchronize sphinx configuration with upstream
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2023-01-10 21:55:56 -05:00 |
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32b020a165
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Increase communication cutoff for TIP4P pair styles, if needed
This avoids error of H atom not found when the O atom is a ghost.
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2023-01-10 21:55:56 -05:00 |
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c1db230331
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Fix bug in Kokkos ReaxFF on GPUs
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2023-01-10 21:55:56 -05:00 |
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254c052ecc
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Fix GPU tag issues in other Kokkos styles
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2023-01-10 21:55:56 -05:00 |
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8e889dfa7c
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offset is not used (by construction of the potential)
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2023-01-10 21:55:55 -05:00 |
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5b6a52a646
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correct suffix handling with compute fep
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2023-01-10 21:55:55 -05:00 |
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55f56deb63
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bugfix for minimization with KOKKOS when using fix box/relax
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2023-01-10 21:55:55 -05:00 |
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bfe127a720
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cosmetic
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2023-01-10 21:55:55 -05:00 |
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d95c8911a3
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tweak intel compiler settings
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2023-01-10 21:55:55 -05:00 |
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0380f9d854
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consistently prefix deep_copy() with Kokkos::
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2023-01-10 21:55:55 -05:00 |
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71b1d60363
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bugfix for gaussian bond/angle styles to avoid premature truncation of potential
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2023-01-10 21:55:55 -05:00 |
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8b1f92fabd
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better error handling when reading table files
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2023-01-10 21:55:55 -05:00 |
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419af0cf28
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dead code removal
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2023-01-10 21:55:45 -05:00 |
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9030c59932
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bugfix for nm/cut argument parsing
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2023-01-10 21:55:21 -05:00 |
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ee88078150
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bugfix for DPD with exclusions other than 0.0 or 1.0
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2023-01-10 21:55:21 -05:00 |
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04451f6072
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recover compilation
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2023-01-10 21:55:21 -05:00 |
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2364f7f08b
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bugfix for incorrect stress tally in dihedral style table
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2023-01-10 21:55:21 -05:00 |
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7f82a58f51
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auto loop optimizations
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2023-01-10 21:55:21 -05:00 |
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1caf074ba1
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avoid excess string copy in auto loops
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2023-01-10 21:55:20 -05:00 |
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34677f78c2
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initialize ADIOS dumps only the first time when used in multiple runs
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2023-01-10 21:55:20 -05:00 |
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fe138fc75c
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add support for building/using the ADIOS package without MPI
This needs the ADIOS2 installation being configured accordingly.
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2023-01-10 12:38:20 -05:00 |
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31c324ff61
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remove references to long obsolete .d dependency files
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2023-01-10 12:32:22 -05:00 |
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30564ed8b7
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import traditional build system updates and fixes from develop branch
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2023-01-10 12:16:59 -05:00 |
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f05bfe45a8
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Synchronize GitHub related files and settings with develop branch
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2023-01-10 11:50:49 -05:00 |
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88c8b6ec6f
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Merge pull request #3460 from akohlmey/maintenance-2022-06-23
Second round of maintenance fixes and backports for the stable release
patch_23Jun2022_update2
stable_23Jun2022_update2
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2022-11-03 12:21:59 -04:00 |
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f01e28f574
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add missing parts to ELECTRODE package docs for traditional make. sync with upstream.
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2022-10-27 16:29:28 -04:00 |
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96627d27b1
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add support to detect the BuildID of Windows 10 22H2
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2022-10-27 12:56:30 -04:00 |
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b3fc574a6a
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use googletest aliased targets consistently
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2022-10-26 22:46:31 -04:00 |
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8a3f7560c9
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drop special OpenMP flags from presets. Will be detected by FindOpenMP.
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2022-10-26 22:46:21 -04:00 |
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8406e92a9a
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downgrade KOKKOS OpenMP check to version 3.1
need to apply special exception for NVHPC/PGI compilers
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2022-10-26 22:46:13 -04:00 |
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3b376b4448
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modernize OpenMP detection and check for omp.h in CMake
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2022-10-26 22:46:03 -04:00 |
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ca3b7be623
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add compatibility to VTK version 9.0 and above
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2022-10-24 16:25:25 -04:00 |
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c825c52d2f
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update required version
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2022-10-23 03:45:57 -04:00 |
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0ea0e4ce59
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modernize calls to access the list of fixes in the Modify class
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2022-10-23 03:16:26 -04:00 |
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d53d4b4d99
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use inline insertion sort for short array
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2022-10-23 03:16:13 -04:00 |
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b37cd14dd1
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avoid superfluous calls to utils::strdup and improve error messages
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2022-10-23 03:15:58 -04:00 |
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a921a6bdc1
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silence compiler warning about not copying the final null byte
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2022-10-23 03:15:47 -04:00 |
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51a0345941
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Update fix_bond_react.rst
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2022-10-23 03:15:35 -04:00 |
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8d70960e2d
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bond/react: create atoms error check
check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
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2022-10-23 03:15:12 -04:00 |
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5661703b30
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Update pair_threebody_table.cpp
Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
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2022-10-23 03:13:50 -04:00 |
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bc30304f72
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update plumed package version to 2.8.1
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2022-10-22 23:01:47 -04:00 |
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c76da483fb
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must bootstrap centos 7 from dockerhub now
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2022-10-22 22:59:52 -04:00 |
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036a1e47d2
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replace one more suffix
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2022-10-22 22:28:35 -04:00 |
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5430c3b592
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add workaround for missing links to fortran functions in sphinx output
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2022-10-21 19:01:31 -04:00 |
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9b7cb8200c
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small sphinx tweaks. require sphinx 5.2 or later.
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2022-10-21 19:01:24 -04:00 |
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550eedbb1f
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make Linux behavior default for loading Python shared lib
This adds portability to platforms like FreeBSD
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2022-10-21 15:52:26 -04:00 |
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3a058f278d
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Python support in ML-IAP requires NumPy. Check for it if CMake supports it.
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2022-10-21 15:50:08 -04:00 |
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0f7f0b5f86
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find cythonize executable on recent FreeBSD versions
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2022-10-21 11:39:02 -04:00 |
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3de7534b84
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try to make more portable (in case this ever gets ported to windows)
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2022-10-21 11:38:50 -04:00 |
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