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efaec31a84
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rename USER-CGDNA and USER-CGSDK to CG-DNA and CG-SDK
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2021-06-29 15:28:27 -04:00 |
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aeeb79b188
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correcting small bug in fix nve/spin
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2021-06-29 12:31:50 -06:00 |
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9cb82f4033
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update docs for renames examples folders
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2021-06-29 11:31:57 -04:00 |
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7390d8e344
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remove bogus folder
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2021-06-29 11:31:31 -04:00 |
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4342987043
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rename example folders
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2021-06-29 11:23:47 -04:00 |
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b8c5f08e75
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improve error message
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2021-06-29 11:13:44 -04:00 |
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e482502691
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rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues
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2021-06-29 11:06:59 -04:00 |
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553a06e823
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remove bogus file
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2021-06-29 10:44:40 -04:00 |
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eda2cd965e
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rename MLIAP package to ML-IAP
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2021-06-29 10:44:32 -04:00 |
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a8be4ca4b8
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cleaner implementation
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2021-06-29 11:31:49 +02:00 |
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1a662b78d5
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conform
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2021-06-29 10:53:02 +02:00 |
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49e8fead3a
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revert
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2021-06-29 10:51:10 +02:00 |
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84d94d9da0
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Merge branch 'master' of github.com:tomswinburne/lammps
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2021-06-29 10:48:39 +02:00 |
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5e3fe19c9f
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revert
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2021-06-29 10:48:19 +02:00 |
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130a925f8f
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Merge branch 'lammps:master' into master
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2021-06-29 10:43:23 +02:00 |
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105c86399b
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Merge pull request #2813 from akohlmey/collected-small-changes
Collected small changes
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2021-06-28 20:14:01 -04:00 |
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dd822848b4
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add doi to citations
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2021-06-28 10:47:28 -04:00 |
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4d6bef3e04
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modernize using utility functions
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2021-06-28 10:43:35 -04:00 |
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4a21a0e727
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make handling of 2theta values consistent including using the default
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2021-06-28 10:17:48 -04:00 |
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9a740a4a60
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add lammps_kokos_finalize() support to various LAMMPS wrappers and document
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2021-06-27 17:07:42 -04:00 |
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2ef47fce69
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add missing initializer for KokkosLMP::is_finalized
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2021-06-27 16:08:22 -04:00 |
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8ec3d90f5c
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simplify
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2021-06-27 15:41:59 -04:00 |
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ef54c7290e
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must pass pointer to Error class as argument since static functions don't have access to "this"
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2021-06-27 15:40:38 -04:00 |
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54351bb3d8
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consolidate initialization, reformat
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2021-06-27 15:18:50 -04:00 |
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5d9b5261fb
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address possible 32-bit integer overflow issues reported by static code analysis
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2021-06-27 15:04:01 -04:00 |
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e8646f6aaf
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fix very minor memory leak issues reported by static code analysis
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2021-06-27 15:03:12 -04:00 |
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78d1c8bc7e
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USER-MOLFILE depends on CMAKE_DL_LIBS when not compiling on Windows
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2021-06-27 14:39:53 -04:00 |
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7b87b5c80b
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snap scaling
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2021-06-27 15:46:14 +02:00 |
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2726e0e923
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Merge branch 'lammps:master' into master
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2021-06-27 14:10:49 +02:00 |
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4a0750ade0
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correct documentation under restrictions for temp/csld and temp/csvr fixes
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2021-06-25 15:46:30 -04:00 |
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a74a718b6f
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Add additional error check
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2021-06-25 10:47:55 -06:00 |
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30ac0107c8
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Remove unused function
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2021-06-25 10:32:54 -06:00 |
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2d5e8f050a
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Make Kokkos init/finalize calls safer
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2021-06-24 13:25:35 -06:00 |
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ddac9c21dc
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Update from master
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2021-06-24 11:57:21 -06:00 |
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9fb7e25413
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correct escape
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2021-06-24 09:25:35 -04:00 |
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8a344918a9
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no escape needed
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2021-06-24 09:15:58 -04:00 |
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652864ed5c
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Merge pull request #2810 from akohlmey/collected-small-changes
Collected small changes
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2021-06-23 19:30:04 -04:00 |
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f5f5721cfb
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reformat
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2021-06-22 18:29:13 -04:00 |
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2741279254
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Adding correct scalar variable
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2021-06-22 14:40:10 -06:00 |
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d5e5f590e8
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Updating documentation, adding compute scalar
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2021-06-22 14:14:25 -06:00 |
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cc7538e7b9
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fix cut-n-paste bug in AtomVec class
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2021-06-22 13:14:24 -04:00 |
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8f60a54656
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update USER-RANN example to run faster and provide reference logs
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2021-06-22 12:27:05 -04:00 |
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f4de4902e2
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new compute dipole command
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2021-06-22 11:57:29 -04:00 |
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31011252e3
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reformat, mention compute dipole
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2021-06-22 11:57:08 -04:00 |
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60e1c2be6d
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fix formatting and spelling
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2021-06-22 11:56:46 -04:00 |
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95f713bd38
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skip testing the fortran module if CMake cannot identify the fortran compiler
this avoids compilation failure with the new llvm based flang (aka f18)
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2021-06-21 17:25:29 -04:00 |
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ae86364402
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replace non-standard variable-length arrays with normal allocations
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2021-06-21 16:57:53 -04:00 |
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28fa06b298
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turn off extra warnings with gcc.cmake preset and introduce a pedantic preset
the pedantic preset turns warnings about variable length arrays to errors
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2021-06-21 16:57:05 -04:00 |
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55dc5216a0
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Revert "update googletest"
googletest compilation breaks on CentOS7 with native compilers
thus we are going back to version 1.10 (for now).
This reverts commit c6d950d35e.
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2021-06-21 16:36:24 -04:00 |
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ddc596170e
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Merge pull request #2803 from akohlmey/collected-small-changes
Collected small changes
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2021-06-21 12:59:16 -04:00 |
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