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ce7cca2ae4
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use scoped enums from Dump and Thermo classes instead of replicating them, reformat
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2021-07-18 17:44:06 -04:00 |
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2eff15d1e6
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move data type enum to header so it can be used in dump netcdf
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2021-07-18 17:41:14 -04:00 |
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418acea543
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support wildcard dump keywords, simplify, modernize, reformat
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2021-07-18 16:59:58 -04:00 |
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3c0a2345cc
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simplify, reformat, and better error messages
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2021-07-18 16:42:43 -04:00 |
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57df891572
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avoid duplicate label
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2021-07-17 07:49:41 -04:00 |
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1ff90a9e8c
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ignore Testing folder in root dir (created when running "ctest --test-dir build")
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2021-07-17 07:45:53 -04:00 |
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504b756a9a
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recover compilation. we don't use the energy, only the force
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2021-07-16 22:06:39 -04:00 |
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6d292b1bf2
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small tweaks
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2021-07-16 14:51:27 -04:00 |
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034c337aaf
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reformat
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2021-07-16 12:05:45 -04:00 |
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ef2e5dbb73
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reformat
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2021-07-16 10:56:54 -04:00 |
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a4d58462df
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simplify and avoid failure with -ffast-math where NaN signaling doesn't work reliably
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2021-07-16 10:54:59 -04:00 |
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bed363cda9
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Merge branch 'master' into collected-small-changes
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2021-07-15 17:24:15 -04:00 |
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95792ac928
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Merge pull request #2833 from athomps/delete-last-mol
Delete last mol
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2021-07-15 17:16:48 -04:00 |
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2a61f72790
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Merge pull request #2827 from ohenrich/cg-dna
CG-DNA: New Class AtomVecOxdna
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2021-07-15 16:43:08 -04:00 |
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5be930fa76
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cleanup
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2021-07-15 16:40:15 -04:00 |
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637eef51b9
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reformat
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2021-07-15 15:45:01 -04:00 |
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dc70f97ad4
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restore changes from upstream that were undone by incorrectly resolving merge conflicts
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2021-07-15 15:44:35 -04:00 |
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d97ea4ebf6
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make dependency of CG-DNA on ASPHERE and MOLECULE a hard dependency
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2021-07-15 15:42:50 -04:00 |
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d024dc0e09
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whitespace fixes
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2021-07-15 15:12:04 -04:00 |
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3402953f05
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Merge pull request #2832 from stanmoore1/kk_snap_host
Revert Kokkos CPU SNAP to original code
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2021-07-15 15:06:50 -04:00 |
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a7619b8dae
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Removed virtual keyword, defined internal variable
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2021-07-15 17:32:19 +01:00 |
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e6181d14d7
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Use latest versions in master branch
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2021-07-15 13:53:15 +01:00 |
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e99b8ed07c
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Merge branch 'master' into cg-dna
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2021-07-15 13:37:24 +01:00 |
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0f0059269d
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Modified data_bonds_post() and calling structure
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2021-07-15 13:36:40 +01:00 |
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54cf985280
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Add message so no unexpected behavior
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2021-07-14 20:54:50 -06:00 |
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1ce5e3bd00
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Merge branch 'master' of github.com:lammps/lammps into kk_snap_host
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2021-07-14 14:49:16 -06:00 |
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e87fae5c92
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remove unused variable
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2021-07-14 14:38:29 -04:00 |
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5af74edcc0
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Merge pull request #2815 from stanmoore1/kk_hash
Add atom_map hash option for Kokkos package
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2021-07-14 14:20:11 -04:00 |
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2295745318
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Revert to original SNAP code for Kokkos CPU
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2021-07-14 11:21:12 -06:00 |
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fb73382c94
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Documented restriction on molecular count >= 1 for fix rigid
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2021-07-14 11:13:54 -06:00 |
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38b156a08a
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Resolved bogus merge conflict and added change to last molecule deletion
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2021-07-14 11:07:10 -06:00 |
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c9c27ac7e2
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Merge pull request #2831 from stanmoore1/kk_noinit
Remove deprecated Kokkos code ViewAllocateWithoutInitializing
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2021-07-14 12:09:30 -04:00 |
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3895ae194d
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Make function static
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2021-07-13 12:17:24 -06:00 |
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871ef80f83
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Merge branch 'master' of github.com:lammps/lammps into kk_noinit
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2021-07-13 11:42:41 -06:00 |
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fc5f91b44c
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Revert accidental change
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2021-07-13 10:34:50 -06:00 |
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ac07253ed6
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Fix GPU issues
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2021-07-13 10:29:37 -06:00 |
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01d7afdaa4
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Small refactor
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2021-07-12 15:54:02 -06:00 |
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4c0036955e
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Merge branch 'kk_hash' of github.com:stanmoore1/lammps into kk_hash
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2021-07-12 15:53:50 -06:00 |
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65e2a8f070
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Avoid unnecessary deep_copy when only a single memory space
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2021-07-12 14:21:05 -06:00 |
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b4d3dbe0af
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Avoid unnecessary deep_copy when only a single memory space
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2021-07-12 14:11:53 -06:00 |
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b752bda1b9
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Fix GPU issues
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2021-07-12 13:06:54 -06:00 |
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ad966e130b
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Fix typos
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2021-07-12 10:41:31 -06:00 |
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998b76520e
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Merge pull request #2830 from akohlmey/opencl-loader-3.0.8
Update OpenCL ICD loader and headers to latest spec 3.0.8
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2021-07-12 11:44:34 -04:00 |
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dfa5ecdc74
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Merge pull request #2736 from akohlmey/nofdotr-tests-and-updates
Fix issues exposed by running pair style unit tests with `pair_modify nofdotr`
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2021-07-12 11:10:47 -04:00 |
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b361992292
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Remove deprecated Kokkos code ViewAllocateWithoutInitializing
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2021-07-12 08:53:07 -06:00 |
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05f28661f2
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temporarily skip some tests for REAXFF until working on PR #2708
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2021-07-12 05:43:04 -04:00 |
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bc4f2b65ae
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the INTEL package does not support pair_modify nofdotr
- no need to test for it
- add a check and report an error if the nofdotr setting is used
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2021-07-12 05:19:41 -04:00 |
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bc08d9a973
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temporarily skip testing pair_modify nofdotr for reax/c until we merge PR #2708
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2021-07-11 20:14:10 -04:00 |
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6134164ad3
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pair style rann does not support per-atom stress or pair_modify nofdotr
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2021-07-11 20:03:52 -04:00 |
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d774cd5ddc
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fix sign errors and pair_modify nofdotr behavior for pair style bop
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2021-07-11 19:27:49 -04:00 |
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