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f251bc544f
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support setting global virial for fix external from python
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2021-07-17 07:38:53 -04:00 |
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fa654f2270
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add support for set_vector for fix external in c-library, python and unittest
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2021-07-16 23:41:25 -04:00 |
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d462bb3131
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fix off-by-one bug
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2021-07-16 22:44:04 -04:00 |
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5912d0a1c2
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add support for setting global energy for fix external to python module
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2021-07-16 17:43:44 -04:00 |
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f3dc13c9dd
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expand library interface for fix external functionality
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2021-07-16 17:29:15 -04:00 |
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8b1dedf04a
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add extract method to fix external
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2021-07-16 17:21:57 -04:00 |
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88e363c0bb
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document and add unit tests for lammps_set_fix_external_callback()
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2021-07-16 14:51:04 -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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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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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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7e3e786530
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fix up pair style polymorphic for pair_modify nofdotr
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2021-07-11 19:19:41 -04:00 |
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90e0de8dca
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update MEAM package to correctly handle pair_modify nofdotr
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2021-07-11 16:32:46 -04:00 |
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5e096a7f9f
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correct ev_tally4() for pair_modify nofdotr
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2021-07-11 16:04:17 -04:00 |
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51d082ff2b
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reformat comments
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2021-07-11 14:57:00 -04:00 |
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eecc012525
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sphinx 4.1.0 failes to parse utils::logmesg(lmp,format,...) template function
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2021-07-11 14:56:47 -04:00 |
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41a434ae1f
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fix compilation issues with new/old Intel compilers
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2021-07-11 14:09:17 -04:00 |
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b47a212b17
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initialize "me" before using it.
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2021-07-11 13:55:00 -04:00 |
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