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51f9972f83
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Math and other edits to several fix style doc pages
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2022-09-01 22:09:03 -05:00 |
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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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874588c74f
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load/test pizza.py dump class only if NumPy is found
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2022-09-01 21:00:55 -04:00 |
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8d26cc96c8
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also test colname default keyword/value pair
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2022-09-01 21:00:17 -04:00 |
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8315f9996b
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Merge pull request #3425 from lammps/coverity
Add coverity workflow
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2022-09-01 18:17:03 -04:00 |
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af168d5f80
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Math and other minor edits to some fix style doc pages
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2022-09-01 16:15:18 -05:00 |
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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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2a8d4d6cf4
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also allow to trigger the coverity workflow manually
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2022-09-01 16:10:30 -04:00 |
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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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cfee2078f1
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Add coverity workflow
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2022-09-01 12:05:30 -06:00 |
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566ea864b8
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clarify dump_modify doc page meaning for every and every/time
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2022-09-01 10:01:08 -06:00 |
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4cff211a5e
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clarify dump doc page meaning Nevery = N
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2022-09-01 09:53:57 -06:00 |
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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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a17e3e2350
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Add init parameters to Unified LJ example
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2022-09-01 02:43:16 -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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7867c5b3d3
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Remove pickle file
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2022-09-01 02:42:06 -06:00 |
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ced73080b8
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more dump_modify tests
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2022-09-01 04:03:11 -04:00 |
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c03ef56965
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Math replacements and cosmetic edits to documentation
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2022-09-01 01:01:46 -05:00 |
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f54e7b1e18
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Merge branch 'lammps:develop' into doc-fixes
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2022-08-31 21:52:43 -05:00 |
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be53dda249
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more dump_modify testing
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2022-08-31 21:23:23 -04:00 |
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fa6a5068e7
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edit README for now
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2022-08-31 16:55:28 -06:00 |
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bb225c4be6
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add unit test for checking dump_modify every
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2022-08-31 17:20:04 -04:00 |
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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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a288507934
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corrected friction description
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2022-08-31 15:37:30 +01:00 |
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a85fbd83f4
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mentioned interpolation range dependence of potential on delta1/2 values in doc
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2022-08-31 15:11:01 +01:00 |
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2bded3da5e
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repeatable example
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2022-08-31 12:42:47 +01:00 |
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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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30191462f5
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added change and add dates to doc
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2022-08-31 12:33:22 +01:00 |
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9fefb92b8a
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Merge branch 'lammps:develop' into doc-fixes
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2022-08-30 21:48:22 -05:00 |
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8a06ba415b
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update MDI version for CMake
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2022-08-30 15:33:53 -06:00 |
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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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fe47680491
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revise workflow triggers
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2022-08-30 15:07:53 -04:00 |
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d369c4eb15
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fix bug from incorrect use of constexpr
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2022-08-30 15:00:24 -04:00 |
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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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85965f01ce
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spelling
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2022-08-30 14:44:01 -04:00 |
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