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093fbfd4b5
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add documentation for pair style coul/exclude
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2021-08-19 05:25:36 -04:00 |
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8b680d43e5
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add pair style coul/exclude for use with kspace style scafacos
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2021-08-19 05:00:52 -04:00 |
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7d0cdea282
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allow using kspace_style scafacos for molecular systems under certain conditions
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2021-08-19 05:00:11 -04:00 |
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4ce71fd767
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pretty
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2021-08-19 04:23:44 -04:00 |
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89de4eb7c4
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make sure that coul/exclude special neighbors are always flagged
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2021-08-19 04:23:26 -04:00 |
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3a7a5d13ef
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apply clang-format
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2021-08-19 04:22:55 -04:00 |
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e149c2fe10
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function no longer needs to be public
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2021-08-19 04:20:12 -04:00 |
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ee5273fbb1
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Merge pull request #2879 from akohlmey/interlayer-refactor
Unit tests, bugfixes and file reader refactor for some INTERLAYER pair styles
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2021-08-18 04:54:13 -04:00 |
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a1dd2c7655
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move inline functions from header to cpp file
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2021-08-17 22:37:47 -04:00 |
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f470964393
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apply clang-format
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2021-08-17 22:35:05 -04:00 |
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96b563dffc
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move common taper functions for interlayer potentials to separate header
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2021-08-17 22:34:32 -04:00 |
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bbb8adf656
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update kolmogorov/crespi/z and lebedeva/z pair styles to use new file reader and unit conversion
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2021-08-17 21:56:17 -04:00 |
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661ec1acc3
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fix typo
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2021-08-17 21:55:22 -04:00 |
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bb3c4797b3
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update some more interlayer potential files
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2021-08-17 21:55:12 -04:00 |
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c758d224e0
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Merge pull request #2881 from stanmoore1/kk_cmake
Fix issue when building Kokkos with CMake
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2021-08-17 21:12:18 -04:00 |
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62564b0a5c
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cmake: only use LMP_KOKKOS define in build interface
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2021-08-17 15:52:09 -06:00 |
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58a86412ec
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recover compilation
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2021-08-17 16:26:59 -04:00 |
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6dafbd2fbe
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support metal2real unit conversion
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2021-08-17 16:20:00 -04:00 |
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0906e94207
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small fixes
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2021-08-17 16:13:01 -04:00 |
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05bd545cd3
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flush tiny stresses to zero to avoid false positives when testing
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2021-08-17 15:10:46 -04:00 |
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4f9941e18d
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support metal2real unit conversion in pair style drip
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2021-08-17 15:05:23 -04:00 |
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6d53cd1986
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refactor potential file reader in pair style drip
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2021-08-17 14:50:34 -04:00 |
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8b8cce4399
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add unit test YAML file for DRIP pair style
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2021-08-17 14:12:50 -04:00 |
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82871ca515
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Merge branch 'master' into interlayer-refactor
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2021-08-17 13:25:13 -04:00 |
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527240e941
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Merge pull request #2880 from akohlmey/arginfo_update
Collected bugfixes and small update for ArgInfo class
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2021-08-17 13:24:02 -04:00 |
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d321202908
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Add change from @junghans
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2021-08-17 10:27:50 -06:00 |
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9fa255b3ff
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Fix issue when building Kokkos with CMake
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2021-08-17 10:09:39 -06:00 |
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18cc43a560
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extend ArgInfo class to also accept "i2_name" and "d2_name"
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2021-08-17 12:04:58 -04:00 |
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95a2041df3
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reformat potential file headers to comply with LAMMPS' conventions
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2021-08-17 10:48:51 -04:00 |
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01503535f4
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remove unused symlinks
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2021-08-17 10:48:09 -04:00 |
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6ccdeafa78
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reformat with clang-format
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2021-08-17 10:22:42 -04:00 |
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42fadf55cf
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fix typos
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2021-08-17 10:05:58 -04:00 |
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0dbcb5dd66
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replace #define with constrexpr for better compiler error reports on integer constants
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2021-08-17 09:42:08 -04:00 |
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f24054f7b3
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test utils::fgets_trunc() with buffer size of exactly the length of string
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2021-08-17 09:41:19 -04:00 |
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e91185869d
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fix bug in utils::fgets_trunc(). closes #2878
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2021-08-17 09:38:12 -04:00 |
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a901427ee0
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Merge pull request #2876 from akohlmey/address-lgtm-issues
Address code quality issues flagged by lgtm.com
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2021-08-17 08:53:09 -04:00 |
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dad9942bb8
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Merge pull request #2869 from akohlmey/modify-add-returns-index
Have add_fix(), replace_fix() and add_compute() in Modify return class instance and refactor/simplify code
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2021-08-16 15:44:16 -04:00 |
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436d200a9a
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refactor file reader code
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2021-08-16 15:29:43 -04:00 |
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9e559de601
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pretty
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2021-08-16 15:21:51 -04:00 |
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56a74bbe3d
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refactor file reader code
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2021-08-16 15:21:38 -04:00 |
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6f46ac57b9
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plug small memory leak in pppm/gpu
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2021-08-16 13:50:43 -04:00 |
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7b873ffc0b
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add unit tests for ilp/graphene/hbn and kolmogorov/crespi/full
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2021-08-15 19:07:57 -04:00 |
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832f6499ed
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add suppression for OpenMP in newer GCC compilers
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2021-08-15 18:39:42 -04:00 |
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7efbdb24cc
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fix memory leak
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2021-08-15 18:39:21 -04:00 |
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e15c51c7e1
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correctly use global cutoff instead of per-type-pair cutoffs
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2021-08-15 17:44:22 -04:00 |
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cba8e8237a
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avoid memory leak with MPI-IO
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2021-08-13 06:25:21 -04:00 |
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eaedd9ad48
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fix output issues
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2021-08-13 06:24:57 -04:00 |
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9cb8a6205e
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apply "no" argument correctly
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2021-08-13 06:24:39 -04:00 |
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a765cf373a
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update formatting
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2021-08-13 06:24:22 -04:00 |
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f08c249d40
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don't hide parameter with local variable
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2021-08-13 06:23:46 -04:00 |
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