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52715cc804
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Merge branch 'master' into compute-mliap
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2020-07-16 18:35:49 -04:00 |
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ad02d7a5e0
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Merge pull request #2219 from lammps/write-bonus-data
Enable write_data for atom styles with bonus data. Add tester code for that and many related cleanups and bugfixes.
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2020-07-16 18:21:15 -04:00 |
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34fdfb6b81
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allow fix nvt/body npt/body and nph/body to be used for groups other than "all"
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2020-07-16 17:56:56 -04:00 |
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92f194ac93
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make sure output buffer is initialized
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2020-07-16 17:32:17 -04:00 |
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f344629a29
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simplify
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2020-07-16 17:31:54 -04:00 |
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209d3ff3ff
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fix typo
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2020-07-16 17:31:46 -04:00 |
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35b030015d
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Merge branch 'master' into write-bonus-data
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2020-07-16 12:15:59 -04:00 |
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9a13ad5230
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Merge pull request #2206 from ohenrich/mc-fix-bond-create-angle
New fix_bond_create_angle class
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2020-07-16 11:54:04 -04:00 |
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ee10b200e0
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Merge branch 'master' into write-bonus-data
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2020-07-15 22:10:38 -04:00 |
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25a836b729
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reformat and rephrase text about availability of fix bond/create/angle only keyword
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2020-07-15 21:32:22 -04:00 |
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52b30b11ec
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add fix bond/create/angle to list in Fix command page
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2020-07-15 21:31:22 -04:00 |
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d7ef1b007d
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Merge branch 'master' into mc-fix-bond-create-angle
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2020-07-15 21:21:35 -04:00 |
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29e2c82d71
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fix broken line wrap.
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2020-07-15 21:00:43 -04:00 |
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4dc61f7f2a
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make frenkel book anchors globally unique
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2020-07-15 20:56:50 -04:00 |
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300beb819b
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change from DOS/Windows CR/LF to LF
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2020-07-15 20:54:58 -04:00 |
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3287f1cddc
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fully integrate fix widom into manual. fix some style issues and reindent
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2020-07-15 20:54:17 -04:00 |
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94464f5390
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Merge branch 'master' into widom
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2020-07-15 20:46:39 -04:00 |
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581d47a10a
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move fix widom from USER-MISC to MC package
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2020-07-15 20:46:31 -04:00 |
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438346a936
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Merge pull request #2237 from yafshar/memory
Fix the system-dependent function call to `malloc_usable_size`.
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2020-07-15 20:42:49 -04:00 |
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dff2e93e2a
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Merge pull request #2236 from stanmoore1/kk_qeq_nevery
Fix issues in Kokkos fix qeq/reax
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2020-07-15 20:41:00 -04:00 |
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508a38a7fa
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Fix the system-dependent function call to malloc_usable_size.
Fix the system-dependent function call to get the size of the
block of memory allocated from the heap.
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2020-07-15 17:49:49 -05:00 |
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71344aaa28
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Merge branch 'master' of https://github.com/lammps/lammps into kk_qeq_nevery
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2020-07-15 16:18:56 -06:00 |
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181b7cf34f
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Merge branch 'master' into write-bonus-data
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2020-07-15 18:14:49 -04:00 |
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0105d1caa5
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Merge pull request #2212 from akohlmey/compute-chunk-scalar
Get number of chunks from compute chunk/atom
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2020-07-15 18:13:48 -04:00 |
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1021f5753b
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Merge pull request #2218 from lammps/reset-molecules
new reset_mol_ids command
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2020-07-15 18:09:02 -04:00 |
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dee38c26b3
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Changed paragraph as per request
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2020-07-15 22:51:51 +01:00 |
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a392f212ee
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Fix issues in Kokkos fix qeq/reax
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2020-07-15 15:49:26 -06:00 |
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73a076daf3
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don't set CMAKE_TUNE_FLAGS to anything by default
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2020-07-15 16:19:48 -04:00 |
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8949b2f165
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add recently added names to false positives list
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2020-07-15 15:31:12 -04:00 |
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bf37e6aae1
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Merge branch 'master' into write-bonus-data
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2020-07-15 15:20:34 -04:00 |
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7a312ca8d8
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Merge pull request #2231 from stanmoore1/reax_hybrid
Fix issue with Kokkos ReaxFF and pair hybrid
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2020-07-15 14:35:35 -04:00 |
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28ee835103
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Update fix_widom.rst
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2020-07-15 20:35:15 +02:00 |
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1a738f80e2
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Update false_positives.txt
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2020-07-15 20:14:17 +02:00 |
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4cbe095444
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Merge pull request #2234 from akohlmey/collected-small-fixes
Collected small fixes and unittest updates
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2020-07-15 14:13:21 -04:00 |
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41a7557cc9
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first attempt of a documentation file
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2020-07-15 18:53:04 +02:00 |
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74aa1d482a
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Add missing sync
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2020-07-15 10:48:39 -06:00 |
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b37b45c817
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use fmtlib to remove BIGINT_FORMAT
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2020-07-15 11:55:08 -04:00 |
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aa82608142
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print warning for unknown/unsupported CUDA versions
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2020-07-15 11:28:33 -04:00 |
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a082895b90
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update CMake script for GPU package to include handling of Arch 8.0 and CUDA 11
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2020-07-15 11:08:06 -04:00 |
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2580ca78f4
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guard better against 32-bit overflows for reax/c lists
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2020-07-15 00:13:33 -04:00 |
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e3818f031b
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don't use error class if pointer variable has not been initialized
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2020-07-15 00:12:31 -04:00 |
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2fb0f95324
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check against BODY package for body styles
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2020-07-14 18:41:52 -04:00 |
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ad818717cc
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complete tester module for atom style body/nparticle
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2020-07-14 18:36:50 -04:00 |
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a7a63ee3fb
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Merge branch 'write-bonus-data' of github.com:lammps/lammps into write-bonus-data
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2020-07-14 16:48:01 -04:00 |
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d37bb0fd6f
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update intel compiler requirements and document alignment issues
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2020-07-14 16:24:17 -04:00 |
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449d7be8f8
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updated rules for rounded body particles
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2020-07-14 13:25:17 -06:00 |
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1ddd8aa97c
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Merge branch 'master' into collected-small-fixes
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2020-07-14 14:00:24 -04:00 |
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d3392dba45
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update tester some more
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2020-07-14 13:59:55 -04:00 |
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fd2b5b1cd8
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switch completed section from EXPECT to ASSERT
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2020-07-14 12:45:54 -04:00 |
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bc3860b462
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must advance buffer while package bonus items, but only when a buffer is given
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2020-07-14 12:45:22 -04:00 |
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