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d43051d07c
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allow '#' character in type labels. support also when reading Atoms section
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2022-09-03 16:48:39 -04:00 |
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1d0db98403
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Fixing merge conflicts
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2022-09-03 12:35:32 -06:00 |
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fa1584cc17
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add "labelmap clear" command, update docs
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2022-09-03 12:38:07 -04:00 |
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e7916a7e18
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improve error message
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2022-09-03 11:47:06 -04:00 |
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5772547a68
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improve input error handling
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2022-09-03 11:13:47 -04:00 |
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50256d6bec
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fix initialization issues
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2022-09-03 10:48:36 -04:00 |
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2307436b76
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improve flow of control and remove redundant checks
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2022-09-03 10:40:17 -04:00 |
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2eca1eecdc
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initialize LabelMap class through constructor, properly wipe out old data
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2022-09-03 10:39:55 -04:00 |
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fc67df3b5f
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fix memory management bug
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2022-09-03 10:38:31 -04:00 |
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11a4fcec72
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-09-02 23:57:16 -05:00 |
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8121ec023a
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fix trailing whitespace
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2022-09-02 22:00:04 -04:00 |
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ffff660dd2
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improve error messages on fix_nve_limit
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2022-09-02 21:49:55 -04:00 |
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1f813a5eae
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improve error message on fix_nve_noforce
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2022-09-02 21:47:56 -04:00 |
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54d78e2f8e
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improve error messages on fix_nve_sphere
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2022-09-02 21:46:28 -04:00 |
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d6d6238d9f
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improve error message for fix_nve
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2022-09-02 21:29:30 -04:00 |
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6c8750c041
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Merge branch 'develop' into collected-small-changes
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2022-09-02 16:41:14 -04:00 |
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f9c49620b3
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add minimization support
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2022-09-02 09:38:24 -06:00 |
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0783a0564f
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pair_pace_extrapolation.cpp:
- remove unused variables (gamma lo/up bounds)
fix_pair.h/cpp: add modify_param method for "fix_modify pair Nevery" that updates "nevery" variable
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2022-09-02 14:49:04 +02:00 |
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ff10b2bc26
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modernize accessors and error handling in fixes box/relax and spring/chunk
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2022-09-02 05:42:35 -04:00 |
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9b41d28947
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Merge branch 'develop' into type-labels
# Conflicts:
# doc/src/dihedral_coeff.rst
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2022-09-01 21:09:04 -04:00 |
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b5e1e58d22
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Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
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2022-09-01 15:13:58 -06:00 |
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b0f58bd7c4
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select array dimension so they cannot be overflown
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2022-09-01 16:03:56 -04:00 |
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ea254d9105
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remove bogus else branch
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2022-09-01 16:03:23 -04:00 |
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d503e441ff
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modernize accessor handling
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2022-09-01 16:03:02 -04:00 |
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7bba3c516f
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avoid excess string copy in auto loops
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2022-09-01 16:02:32 -04:00 |
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e0e4be1872
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alternate workaround for hipcc/dpcpp fmtlib issue from upstream
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2022-09-01 14:18:05 -04:00 |
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93ade04269
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pair_pace_extrapolation.cpp:
- bugfix with extracting "gamma_flag"
- ACEALImpl: delete all pointers (both Ctilde and B-basis)
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2022-09-01 12:58:15 +02:00 |
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e12e008d55
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bugfix in fix_pair.cpp: usage of triggername[ifield] instead of triggername[nfield]
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2022-09-01 12:52:58 +02:00 |
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8e5da55ff5
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Check for multiple model/descriptor definitions
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2022-09-01 03:42:52 -06:00 |
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bfa562b5b0
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Merge remote-tracking branch 'official/fix-pair-dump-skip' into feature/pace-al
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2022-09-01 11:02:27 +02:00 |
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4616715e77
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bugfix in fix_pair.cpp: usage of fmt::format("{}")
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2022-09-01 11:01:13 +02:00 |
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c63df4ac87
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PairPACEExtrapolation: rely on usage "fix pair"
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2022-09-01 11:00:20 +02:00 |
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d5ae116a89
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Rename mliap_unifiedpy.pyx to mliap_unified_couple.pyx, fix references
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2022-09-01 02:57:48 -06:00 |
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44f97c916e
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Change ghostneigh pairstyle to toggle
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2022-09-01 02:42:35 -06:00 |
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6a745f40ea
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make bugfix compatible with using a variable for dump_modify every
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2022-08-31 17:19:44 -04:00 |
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673eeff581
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recover dump_modify every behavior
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2022-08-31 14:39:46 -04:00 |
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4d062f70ce
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bug fix for per-atom vector output of fix pair
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2022-08-31 10:09:59 -06:00 |
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22f7255e1d
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Merge pull request #3421 from phankl/mesocnt_stable
Major update to mesocnt styles
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2022-08-31 11:54:22 -04:00 |
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0c23ba71df
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update md5hash for updated potential
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2022-08-31 11:25:48 -04:00 |
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0cc6ad8318
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cosmetic. silence compiler warnings. remove dead code.
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2022-08-31 11:25:35 -04:00 |
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4e1a346f5a
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changed SWITCH parameter in pair_mesocnt for better energy conservation
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2022-08-31 12:34:35 +01:00 |
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8fafd4d8fb
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Restarting additional BPM settings, adding virial contributions from tangential bonds
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2022-08-30 13:25:36 -06:00 |
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d874976222
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Merge branch 'develop' into collected-small-changes
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2022-08-30 14:59:07 -04:00 |
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46fa86a1e0
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modernize and fix memory leak
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2022-08-30 14:33:23 -04:00 |
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4c64a2f2a1
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fix out-of-range memory access in sort function
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2022-08-30 14:27:28 -04:00 |
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3c52be6a44
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prevent clang-format from messing up Style macros
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2022-08-30 13:20:59 -04:00 |
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80257099de
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Adding methods needed to efficiently create bonds
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2022-08-30 10:58:55 -06:00 |
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227d794876
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update MD5HASH for automatic download of updated potential file
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2022-08-30 12:53:20 -04:00 |
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4e5604daef
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Merge remote-tracking branch 'official/fix-pair-dump-skip' into feature/pace-al
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2022-08-30 16:07:10 +02:00 |
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67d0931259
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clang-format on all mesocnt styles
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2022-08-30 15:02:06 +01:00 |
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