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a9c072488a
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fix cut-n-paste error and improve error message
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2022-07-17 11:42:28 -04:00 |
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e856bb2364
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silence static code analysis warnings about integer overflows
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2022-07-16 10:26:57 -04:00 |
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34aca71258
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disallow use of variable functions vdisplace(), swiggle(), and cwiggle() with fix dt/reset
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2022-07-16 10:26:56 -04:00 |
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d51069b363
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fix cut-n-paste typo
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2022-07-16 10:26:56 -04:00 |
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9e1685211b
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allow ramp(x,y) to be used in between runs (returning x) and avoid division by zero on run 0
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2022-07-16 10:26:56 -04:00 |
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a829d607ce
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work around issues with Intel compilers compiling the GPU package
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2022-07-16 10:26:56 -04:00 |
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f478ca3b4d
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Merge pull request #3337 from vpalkar/pair-srp-react
Adding pair style srp/react
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2022-07-15 18:59:49 -04:00 |
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151a7f7039
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Merge pull request #3336 from MolSSI-MDI/mdi_fix
Minor improvements and bugfixes to the mdi/qm fix
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2022-07-15 16:57:18 -04:00 |
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d4e8345129
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Merge branch 'develop' into sticker-bond-test
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2022-07-15 14:19:31 -06:00 |
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3761cff688
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Merge pull request #3331 from jrgissing/bond/react-bugfixes
Bond/react bugfixes
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2022-07-15 16:18:30 -04:00 |
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2f3115372d
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Remove debug lines from fix_mdi_qm.cpp
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2022-07-15 20:00:44 +00:00 |
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a0f3994ffa
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added mesocnt bond type as wrapper for harmonic bond with automatic parametrisation
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2022-07-15 21:24:46 +02:00 |
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a393569083
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Merge pull request #3343 from yskmiyazaki/style-sdk-update
Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
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2022-07-15 14:54:41 -04:00 |
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70eec9a55c
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Merge pull request #3339 from jtclemm/patch_contact_atom
Redoing groups in compute contact/atom
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2022-07-15 14:47:03 -04:00 |
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8b1734d4c3
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whitespace
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2022-07-15 12:18:15 -04:00 |
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897d9de2ed
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whitespace
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2022-07-15 12:16:15 -04:00 |
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a5a6f32aff
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removed print statement in angle_mesocnt
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2022-07-15 17:45:19 +02:00 |
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20e39b57d8
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moved buckling/harmonic toggle to angle_coeff and added restart file support for buckling bool
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2022-07-15 17:44:21 +02:00 |
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d05c4b529a
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Add natoms check to mdi/qm fix
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2022-07-15 15:22:07 +00:00 |
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4c7825e5c7
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Inverting if statements
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2022-07-15 09:20:07 -06:00 |
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5871fcf692
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added automatic angle parametrisation & buckling/harmonic toggle
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2022-07-15 15:22:31 +02:00 |
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d0ca31e8f1
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removed print statements and added proper warning for interpolation range in phi
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2022-07-15 09:37:54 +01:00 |
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7c31772582
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checkpoint commit, potential seems to be stable
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2022-07-15 09:22:34 +01:00 |
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5b0313f758
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cosmetic
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2022-07-14 19:13:49 -04:00 |
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df2e16cc23
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Fix bug in vtk dump
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2022-07-14 16:57:19 +02:00 |
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f966b53bd2
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Merge branch 'lammps:develop' into mliappy_unified
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2022-07-14 02:11:45 -06:00 |
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62d0277f34
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Merge pull request #3341 from stanmoore1/hybrid_cutoffs
Add pair_modify option to allow separate cutoffs for each neigh list …
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2022-07-13 10:51:55 -04:00 |
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f78bdf80e6
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whitespace
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2022-07-13 03:19:25 -04:00 |
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4a747fa40c
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Merge branch 'develop' into amoeba
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2022-07-13 03:14:39 -04:00 |
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c73770da09
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skip zero-energy calculations and removed debug message in coeff
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2022-07-13 06:55:32 +01:00 |
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ad2f7bcc44
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Add missing dependency
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2022-07-12 13:49:03 -06:00 |
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5986c607d0
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Add logic to only select intel/omp trim
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2022-07-12 13:37:19 -06:00 |
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07c75021bb
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removed numerical differentiation + flip messages, fixed bug in self skip
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2022-07-12 19:54:25 +01:00 |
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d63e450998
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Whitespace
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2022-07-12 10:44:54 -06:00 |
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be1396dab0
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Add trim methods for INTEL
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2022-07-12 09:58:00 -06:00 |
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1cc5b8aa95
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Add trim methods from OPENMP
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2022-07-12 09:14:52 -06:00 |
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d67ab73a89
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Revert 56dc342
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2022-07-12 09:13:07 -06:00 |
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56dc342b5b
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Disable trim from OPENMP and INTEL packages
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2022-07-12 08:25:20 -06:00 |
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601068a33f
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Merge branch 'mesocnt_stable' of https://github.com/phankl/lammps into HEAD
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2022-07-12 11:40:41 +01:00 |
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ce971678ba
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Merge branch 'lammps:develop' into mesocnt_stable
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2022-07-12 11:37:14 +01:00 |
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c5c565195d
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removed unused case in angle_mesocnt
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2022-07-12 11:34:23 +01:00 |
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6ecf738b08
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self-chain interactions added with cutoff
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2022-07-12 11:32:32 +01:00 |
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4cb38038c8
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fix segfault in pair style hybrid/scaled due to unallocated data
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2022-07-12 00:14:53 -04:00 |
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f0d8ced6ff
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fix uninitialized variable bug
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2022-07-12 00:03:36 -04:00 |
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51ac15bdc7
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Fix sorting issue
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2022-07-11 17:06:12 -06:00 |
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a37121d425
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Merge pull request #3344 from akohlmey/read_dump_no_timestep
Add option to read_dump that prevents resetting the timestep
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2022-07-11 19:02:46 -04:00 |
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f795cf0001
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typo
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2022-07-11 11:22:06 -06:00 |
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66b99008ef
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Fix memory issue
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2022-07-11 11:18:54 -06:00 |
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6ffde544e1
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Change default
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2022-07-11 10:23:55 -06:00 |
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1bdaf9c99f
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Small tweak to clarify doc page
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2022-07-11 10:22:08 -06:00 |
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