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549c6343f3
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Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
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2020-06-21 18:05:34 -06:00 |
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564974b6a4
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Merge remote-tracking branch 'origin/ml_chem_snap'
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2020-06-21 16:07:03 -06:00 |
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7e2f29bb65
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Merge pull request #2168 from charlessievers/chem_snap
Chem snap bugifx
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2020-06-18 23:59:25 -04:00 |
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d8e0f553b6
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Merge remote-tracking branch 'origin/chem_snap' into chem_snap
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2020-06-18 18:21:10 -07:00 |
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9b73b4a6ca
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Unnecessary loop over zero_yi for non chem snap multielement systems
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2020-06-18 18:20:30 -07:00 |
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77f6fecc86
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Merge pull request #1971 from charlessievers/chem_snap
Chemical specificity for SNAP
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2020-06-18 10:11:15 -04:00 |
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a221f13308
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Whitespace tweak
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2020-06-17 21:35:04 -06:00 |
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586c81b1be
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Merge pull request #2163 from rbberger/more-whitespace
Coding Standard tool updates
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2020-06-17 21:07:01 -04:00 |
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b97cd78e80
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change input and log files for new example to give consistent results in serial and parallel.
the remaining files and logs are updated in PR #2162
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2020-06-16 21:11:34 -04:00 |
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a2f78e7cda
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Updated whitespace, implemented low hanging performance boosts
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2020-06-16 15:00:35 -07:00 |
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9d74984144
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Fix whitespace
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2020-06-16 07:20:09 -04:00 |
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95e79b2347
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Keep file permissions while fixing whitespace issues
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2020-06-16 07:19:19 -04:00 |
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943d252403
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Change regex to detect more whitespace errors
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2020-06-16 07:11:31 -04:00 |
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036b2bd82c
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Add non-zero exit code on whitespace check failure
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2020-06-16 07:06:37 -04:00 |
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61235308f1
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Add non-zero exit code on permission check failure
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2020-06-16 07:05:15 -04:00 |
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30d9ffba25
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add "UNITS:" tag to new potential files
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2020-06-16 05:13:41 -04:00 |
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ae435536f3
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use index style variables instead of equal style variable to allow overriding them
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2020-06-16 05:13:16 -04:00 |
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5e238b2cf4
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Merge branch 'master' into chem_snap
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2020-06-16 05:06:11 -04:00 |
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ba26b2f71f
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Update false positives and fix typos
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2020-06-15 17:24:47 -07:00 |
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b55f1829d9
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Fixed number of parameters sent to sna kokkos to include bnormflag
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2020-06-15 17:09:14 -07:00 |
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39f1fb874f
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Fixed small merge conflict bug for ylists
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2020-06-15 16:53:39 -07:00 |
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7a00ec90e5
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Merge pull request #2134 from akohlmey/next_lammps_version
Update version strings for next patch release
patch_15Jun2020
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2020-06-15 18:20:17 -04:00 |
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a598a66eda
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Merge pull request #2157 from akohlmey/use-clang-format-demo
Demonstrate use of clang-format in LAMMPS
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2020-06-15 17:55:42 -04:00 |
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30100d33c6
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get rid of tabs and trailing whitespace
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2020-06-15 17:37:45 -04:00 |
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3abbf57146
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remove executable permissions on files that should not have them
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2020-06-15 17:34:21 -04:00 |
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fd8cfed86d
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fix typo
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2020-06-15 17:33:50 -04:00 |
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05319cae66
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updates for using {fmt} and reordering of include statements exposing hidden includes
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2020-06-15 16:55:38 -04:00 |
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05d1924d62
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update for using {fmt}
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2020-06-15 16:48:20 -04:00 |
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14c22a004a
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Merge branch 'master' into use-clang-format-demo
# Conflicts:
# unittest/force-styles/pair_style.cpp
# unittest/utils/test_utils.cpp
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2020-06-15 16:14:13 -04:00 |
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4a3d9afb54
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Merge pull request #2154 from rbberger/coding_standard
Add utilities for checking code
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2020-06-15 15:32:35 -04:00 |
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ac87f1763c
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Merge remote-tracking branch 'refs/remotes/origin/chem_snap' into chem_snap
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2020-06-15 12:22:11 -07:00 |
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39aee089e7
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Merge branch 'master' into chem_snap
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2020-06-15 12:20:48 -07:00 |
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65ff6bb617
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Require clang-format >= 8.0
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2020-06-15 14:59:43 -04:00 |
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c987dfb2c9
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Merge pull request #2156 from akohlmey/collected-small-changes
Collected changes for the next patch release
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2020-06-15 14:40:27 -04:00 |
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e083416dd8
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Merge pull request #2159 from akohlmey/potential-unit-tag
Add a units consistency check by adding a UNITS: tag to potential files.
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2020-06-15 13:55:20 -04:00 |
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0ca7270668
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re-enable USER-MESONT package for MinGW cross compilation
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2020-06-15 13:47:16 -04:00 |
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0199e369fa
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work around race condition and minimizing download attemps for transparently downloaded potential files
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2020-06-15 13:46:54 -04:00 |
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868e5450db
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Merge branch 'patch-1' of github.com:cjknight/lammps into collected-small-changes
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2020-06-15 12:13:25 -04:00 |
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9aee8d41bd
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Merge branch 'master' into collected-small-changes
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2020-06-15 12:12:45 -04:00 |
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71c075e0e4
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Update atom_vec_sph.cpp
Looks like one 'de' wasn't renamed to 'desph' in recent commit.
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2020-06-15 10:55:18 -05:00 |
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70e809895f
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Merge pull request #1873 from iafoss/feature-cnt
Tubular potential force field package for carbon nanotubes
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2020-06-15 11:41:56 -04:00 |
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419ebd74fe
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Merge pull request #2155 from akohlmey/gmake-makefile-improvements
Portability improvement for src/Makefile
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2020-06-15 11:35:11 -04:00 |
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e840fa23f1
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Add format-tests target
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2020-06-15 11:21:43 -04:00 |
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57eab1f785
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USER-MESONT fails to download with Win64 for some strange reason. disabling from mingw preset for now
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2020-06-15 11:12:55 -04:00 |
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b5ee87697a
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workaround for GNU Fortran 10 and later when compiling downloaded ScaFaCoS lib
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2020-06-15 10:59:32 -04:00 |
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12b379df36
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improve MEAM file detection in pair_coeff command, get rid of ERRFMT()
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2020-06-15 08:18:11 -04:00 |
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a7e2cc3320
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initialize _need_tag differently.
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2020-06-14 23:14:22 -04:00 |
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59dcf2d7f9
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make sure _need_tag in intel buffers is always initialized for all precision settings
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2020-06-14 21:40:29 -04:00 |
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b067880803
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update code owners
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2020-06-14 20:11:31 -04:00 |
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753e2b00cf
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potential file metadata may only be in the first line of a file.
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2020-06-14 19:59:17 -04:00 |
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