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353b3a2bb3
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reformat for increased readability
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2021-09-16 07:25:04 -04:00 |
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dc50db0675
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use explicit scoping when virtual dispatch is not (yet) available
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2021-09-16 01:01:38 -04:00 |
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1fd25071b9
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modernize
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2021-09-16 01:01:19 -04:00 |
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ef8a0e5005
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removed dead code, reformat
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2021-09-16 00:55:30 -04:00 |
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761e519a15
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simplify
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2021-09-16 00:55:02 -04:00 |
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a47df02f79
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modernize
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2021-09-16 00:54:46 -04:00 |
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c83ad07740
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simplify
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2021-09-16 00:27:16 -04:00 |
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2c945f6753
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small performance optimization for pair style comb
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2021-09-16 00:26:53 -04:00 |
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7aa6241db5
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about 1.5x speedup for pair style comb3 by using MathSpecial::powint()
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2021-09-16 00:13:28 -04:00 |
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2b6ff442d8
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remove dead code
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2021-09-16 00:11:53 -04:00 |
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72193bf877
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simplify/modernize
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2021-09-16 00:11:44 -04:00 |
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707d9f0ad2
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use correct data type for MPI calls
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2021-09-16 00:11:16 -04:00 |
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94f83c172a
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simplify and modernize code a little
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2021-09-15 23:15:14 -04:00 |
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272badfa7f
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small tweaks
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2021-09-15 20:14:06 -04:00 |
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1f1029486a
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fix small bug
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2021-09-15 20:13:54 -04:00 |
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7196a295a6
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small tweaks from static code analysis
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2021-09-15 19:50:52 -04:00 |
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fef8f51d80
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refer to "XXX Coeffs" sections consistently
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2021-09-15 19:20:47 -04:00 |
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fbd0fd7727
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fix typo
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2021-09-15 17:23:20 -04:00 |
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70b09a809d
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Bugfix from Trung for crashes in pppm/gpu without local atoms
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2021-09-15 17:23:12 -04:00 |
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36b3ee32a4
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simplify
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2021-09-15 16:46:33 -04:00 |
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3caa066c28
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simplify/optimize code
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2021-09-15 16:23:07 -04:00 |
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a8220a8502
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cosmetic changes
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2021-09-15 16:08:53 -04:00 |
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7d92d665e8
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use explicit scoping when virtual dispatch is not available.
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2021-09-15 16:08:17 -04:00 |
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65d8f7f964
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use cmath header instead of math.h
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2021-09-15 15:25:58 -04:00 |
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1fdba7280e
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small optimization
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2021-09-15 15:14:52 -04:00 |
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f01681eae7
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use symbolic constant
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2021-09-15 15:09:58 -04:00 |
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9c301822fd
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use nullptr
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2021-09-15 14:57:10 -04:00 |
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eb80102871
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spelling
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2021-09-15 13:51:31 -04:00 |
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c1fa663dd8
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Try to improve the pair style hybrid docs
This specifically tries to avoid the ambiguous use of "mixing" and
clarify that similar is still different when pair styles are concerned.
See discussion here: https://matsci.org/t/confusion-about-mixing-and-pair-coeff-section/38317/3
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2021-09-15 13:48:47 -04:00 |
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1b91bfbfa1
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spelling
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2021-09-14 17:17:46 -04:00 |
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b1ebaa298c
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build "fat" cuda binaries only with known toolkits
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2021-09-14 17:17:38 -04:00 |
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b1092cfa4e
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detect C++20 standard
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2021-09-14 11:56:43 -04:00 |
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c8170c3388
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fix mingw 32-bit vs 64-bit craziness
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2021-09-13 10:14:34 -04:00 |
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37894d48c6
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Revert "simplify building shared libs on windows"
This reverts commit fa3429ab02.
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2021-09-13 07:24:00 -04:00 |
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ede3762e84
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detect a few more compilers
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2021-09-13 00:29:04 -04:00 |
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fa3429ab02
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simplify building shared libs on windows
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2021-09-12 22:09:18 -04:00 |
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585f35235e
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add note to README files about age of the example
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2021-09-11 13:31:55 -04:00 |
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8cef98fae7
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update example to use current library interface. No need to use the namespace.
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2021-09-11 13:31:55 -04:00 |
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bd225e2484
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update example for dynamically loading LAMMPS with current library API
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2021-09-11 13:31:55 -04:00 |
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1c21560c70
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must not clear force array. will segfault in hybrid atom styles
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2021-09-10 20:33:49 -04:00 |
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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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