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c9a8319a93
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use more relealistic element ratio
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2021-09-21 15:02:45 -04:00 |
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0ddf63acc9
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update ACKS2 unit test with potential parameters from example
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2021-09-21 14:41:37 -04:00 |
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9063466c03
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move ACKS2 force field file to potentials folder and add LAMMPS-style metadata
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2021-09-21 14:37:37 -04:00 |
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d79b1b3145
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Tweak example and add reference logs
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2021-09-20 13:01:57 -06:00 |
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9feab449fb
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Add ACKS2 example
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2021-09-20 12:23:19 -06:00 |
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1adbd5f667
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Fix remaining issues
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2021-09-15 14:32:00 -06:00 |
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c858703156
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Remove unused variables
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2021-09-14 20:20:09 -06:00 |
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b4acacf5cb
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add minimal example and a unit test input
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2021-09-14 16:40:42 -04:00 |
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19bc606a20
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fix typo
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2021-09-14 16:26:38 -04:00 |
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254dcdf665
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include formatting updates for the KOKKOS files as well
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2021-09-14 16:23:48 -04:00 |
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86578554bb
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apply latest formatting conventions (w/o clang format on the .cpp file)
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2021-09-14 15:34:28 -04:00 |
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dfe0e313d5
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fully integrate acks2/reaxff fix into documentation build
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2021-09-14 15:31:36 -04:00 |
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51cfbaa2ef
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Remove tabs
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2021-09-14 10:56:03 -06:00 |
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3badb14b5a
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Whitespace
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2021-09-14 10:49:04 -06:00 |
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65a085c067
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Improve docs
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2021-09-14 10:45:45 -06:00 |
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2b17796d73
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Switch max
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2021-09-14 10:23:57 -06:00 |
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f9236fbb33
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Remove unused variable
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2021-09-14 10:06:51 -06:00 |
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15c7792c33
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Fix issues with Kokkos package when ranks have zero atoms
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2021-09-14 10:02:29 -06:00 |
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fa3c29dda6
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Merge branch 'master' of github.com:lammps/lammps into acks2_release
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2021-09-14 08:41:23 -06:00 |
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0dd35bdb66
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Merge pull request #2935 from akohlmey/python-module-fixes-and-tests
Python module fixes and tests
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2021-09-09 23:31:16 -04:00 |
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b535e58e16
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Merge pull request #2929 from stanmoore1/kk_gridcomm
Recover Kokkos compilation
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2021-09-09 23:30:41 -04:00 |
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551810d388
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Merge pull request #2928 from wouterel/enable-dyngroups-fixbondcreate
Enable dynamic groups for fix bond/create
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2021-09-09 23:27:55 -04:00 |
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3fd4bd1fcd
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Merge branch 'python-module-fixes-and-tests' of github.com:akohlmey/lammps into python-module-fixes-and-tests
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2021-09-09 23:05:48 -04:00 |
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6ef8c12457
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whitespace
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2021-09-09 23:05:30 -04:00 |
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e2b44e89a7
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Merge pull request #2927 from akohlmey/docs-update
Update documentation for the stable release
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2021-09-09 23:03:12 -04:00 |
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d09851e695
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Improve MPI support in PyLammps
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2021-09-09 21:47:08 -04:00 |
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7b1e951916
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add unit test for checking properties parsed from info command output
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2021-09-09 21:13:09 -04:00 |
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4eeb90d135
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fix PyLammps parser issue with parsing info command output
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2021-09-09 21:12:28 -04:00 |
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390f9eff39
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Merge branch 'master' into kk_gridcomm
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2021-09-09 19:17:55 -04:00 |
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150a695b8c
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Merge pull request #2925 from akohlmey/collected-small-changes
Collected small changes
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2021-09-09 19:03:20 -04:00 |
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a954ddac5a
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add missing "private"
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2021-09-09 18:03:17 -04:00 |
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31214de51a
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Update name
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2021-09-09 12:08:09 -06:00 |
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214725d1ee
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Use full precision for 1/3
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2021-09-09 09:20:24 -06:00 |
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70cbc5e364
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Add external field contribution to OPENMP QEq
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2021-09-09 08:30:57 -06:00 |
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ccbd24352e
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Remove const to work around GCC 7 compiler bug
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2021-09-09 08:03:06 -06:00 |
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4e92c68244
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allow skipping fix timestep tests when LAMMPS was compiled for static libs
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2021-09-08 23:41:31 -04:00 |
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8c3924352d
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only check for meminfo[2] on platforms we know to be supported
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2021-09-08 23:02:56 -04:00 |
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4f825db5ab
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Add external field contribution to OPENMP QEq
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2021-09-08 20:54:42 -06:00 |
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826c4e1cd7
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Allow fix acks2 to be backwards compatible with old reax name style
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2021-09-08 20:40:57 -06:00 |
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6bad470dd5
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avoid namespace clash in mini-regex library
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2021-09-08 20:39:41 -04:00 |
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bc7dfbed3c
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add missing #if
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2021-09-08 20:00:39 -04:00 |
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9cdb83a24d
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support utils::guesspath() also on Windows
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2021-09-08 18:17:14 -04:00 |
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7c5a9841f7
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more whitespace
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2021-09-08 16:01:45 -06:00 |
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165efcdb07
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homepage
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2021-09-08 15:50:53 -06:00 |
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ede892c83f
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whitespace
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2021-09-08 15:45:54 -06:00 |
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8b9dd6b0c1
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Add ACKS2 charge equilibration method to REAXFF and support for electric fields in QEq
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2021-09-08 15:06:23 -06:00 |
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40f861097c
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Recover Kokkos compilation
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2021-09-08 14:41:51 -06:00 |
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b87a48e40b
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re-apply clang-format
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2021-09-08 15:42:15 -04:00 |
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04748779fd
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tweak epsilon for portability to FreeBSD
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2021-09-08 15:41:43 -04:00 |
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cfa94dfbaf
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add support for utils::guesspath() on macos
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2021-09-08 15:14:06 -04:00 |
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