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1ad782c050
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initialize and (conditionally) free cutghost pointer in base class
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2022-09-24 14:47:41 -04:00 |
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e469c98e9d
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apply clang-format
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2022-09-24 04:39:02 -04:00 |
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a31977ca4c
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fix typo
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2022-09-24 04:24:43 -04:00 |
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46820a90c5
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modernize and improve error message handling
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2022-09-24 04:12:54 -04:00 |
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c7b24cb1e3
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always accept "mliappy" and "unified" keywords, but print suitable error if not supported
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2022-09-24 03:32:35 -04:00 |
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c581fca39a
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Merge branch 'develop' into mliappy_unified
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2022-09-24 03:07:31 -04:00 |
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49a3be17cb
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c-library functions should be always present, documented, and lowercase
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2022-09-24 03:07:24 -04:00 |
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8ad478697e
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Remove trailing whitespace
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2022-09-23 17:20:27 -06:00 |
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86d1aacf7e
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add function to dispatch LAMMPS errors to library interfaces
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2022-09-23 16:28:15 -04:00 |
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0f2a7d3f33
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Merge branch 'develop' into fortran-tinkering
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2022-09-23 12:41:39 -04:00 |
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8183a4dfbb
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change logic to make coverity scan happy
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2022-09-23 06:12:56 -04:00 |
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c3e7f8f25a
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remove unused NEWTON_PAIR template argument
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2022-09-23 06:01:25 -04:00 |
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820fab454b
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style changes
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2022-09-23 05:47:41 -04:00 |
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43aabc7985
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Update comments and documentation
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2022-09-22 18:29:45 -06:00 |
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3c5e446165
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avoid null pointer dereference
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2022-09-22 13:21:54 -04:00 |
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24fd02725c
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make operator precedence explicit
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2022-09-22 13:21:33 -04:00 |
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96f04237c1
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fix memory leak and avoid uninitialized data access
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2022-09-22 13:16:38 -04:00 |
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4f0caca9d8
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make sure data is initialized
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2022-09-22 13:05:32 -04:00 |
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659ac90537
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Merge branch 'develop' into collected-small-changes
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2022-09-22 12:25:30 -04:00 |
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422042bf66
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Merge pull request #3455 from lammps/fix-pair-min-tweak
Adjust fix pair to work better with minimization
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2022-09-22 12:25:04 -04:00 |
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4a072d10db
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make sure array is initialized
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2022-09-22 12:24:09 -04:00 |
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e3729e51e8
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remove unused method, modernize errors and access to molecule class, reformat
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2022-09-22 12:23:52 -04:00 |
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6fac8f1688
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remove unused NeighRequest member variable index
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2022-09-22 11:32:14 -04:00 |
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6c9c61e763
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remove debug output
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2022-09-22 10:45:53 -04:00 |
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2b27fd8acb
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address possible initialization issues reported by coverity scan
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2022-09-22 10:34:23 -04:00 |
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4afa603bcb
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fix_pair.cpp: FixPair::modify_param - change args format (now incl. keyword 'every')
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2022-09-22 12:42:57 +02:00 |
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f149d14abc
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remove debug print statements in fix_pair.cpp
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2022-09-22 12:32:06 +02:00 |
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f132f98d1a
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Merge remote-tracking branch 'LAMMPS-official/fix-pair-min-tweak' into feature/pace-al
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2022-09-22 11:31:56 +02:00 |
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b4bc780c76
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-22 02:14:54 -06:00 |
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90212a6c35
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Merge branch 'BPM' of github.com:jtclemm/lammps into BPM
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2022-09-21 15:28:35 -06:00 |
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fc969bc99b
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Adding parentheses to logic statement in fix update/special/bonds
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2022-09-21 15:28:23 -06:00 |
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39763444c5
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add lasttime check to fix pair
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2022-09-21 14:03:04 -06:00 |
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7c2013d862
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silence compiler warnings
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2022-09-21 10:01:53 -04:00 |
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1ef2c8c5dc
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improving the energy computation model in SPIN/compute_spin.cpp
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2022-09-21 10:06:41 +02:00 |
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7e8e40fefa
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correcting memory issue in SPIN/compute_spin.cpp
removing incorrect line in compute_property_atom.cpp
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2022-09-21 09:34:30 +02:00 |
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62b0024425
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removing small bug in compute_atom_property.cpp
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2022-09-20 19:07:38 +02:00 |
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293a70b719
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JT190922, C1:
- correction of a memory issue in compute_spin.cpp
- correction of the Langevin calculation in fix_langevin_spin.cpp
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2022-09-19 09:02:00 +02:00 |
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43998570d1
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Remove optional toggle from pair style commands
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2022-09-16 14:10:58 -06:00 |
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2d81980de1
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-09-15 21:33:51 -05:00 |
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f764260c53
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Removing BPM bond coefficients from data files
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2022-09-15 15:47:31 -06:00 |
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211d5c468e
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fixing merge conflicts
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2022-09-15 14:49:21 -06:00 |
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e745c8aac4
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Merge pull request #3446 from akohlmey/next-patch-release
Update versions strings for the next patch release
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2022-09-15 12:33:37 -04:00 |
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3770c02752
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fix typo
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2022-09-15 09:22:20 -04:00 |
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5f2445f215
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Merge branch 'develop' into sticker-bond-test
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2022-09-15 09:20:58 -04:00 |
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3989aa4dab
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BUGFIX: use triggername[ifield] instead of triggername[nfield]
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2022-09-15 11:50:38 +02:00 |
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797a45232c
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Merge branch 'fix-pair-dump-skip' into feature/pace-al
# Conflicts:
# src/fix_pair.cpp
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2022-09-15 11:07:24 +02:00 |
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e89899955b
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-15 03:01:03 -06:00 |
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69034167b8
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update versions strings for the next patch release
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2022-09-14 16:29:10 -04:00 |
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a52c4a5537
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improve error messages
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2022-09-14 14:35:57 -04:00 |
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15bc70ae4d
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-14 14:01:42 -04:00 |
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