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0443f40ccb
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fixed modulus
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2022-08-15 19:24:55 +02:00 |
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1f5f282536
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added angle_mesocnt documentation
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2022-08-15 19:23:23 +02:00 |
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0aa79584c0
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added bond_style mesocnt documentation, corrected pair_style mesocnt documentation and added mesocnt styles in style indices
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2022-08-15 18:44:31 +02:00 |
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24dbcfc6ea
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updated pair_mesocnt + pair_mesocnt_viscous documentation
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2022-08-15 17:20:59 +02:00 |
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58c3e1d80c
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added numerical integration in finf if psi1 or psi2 are out of interpolation range for splines
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2022-08-15 12:38:46 +02:00 |
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3588c0a7cc
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switched fsemi to gauss-legendre quadrature, 10 quadrature points seem fully converged (vs 100 trapezoid points)
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2022-08-12 16:53:52 +02:00 |
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cc5edbac47
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removed naive bisection and reduced quadrature points
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2022-08-12 16:17:10 +02:00 |
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e160fc841c
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added gauss-legendre quadrature framework
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2022-08-12 16:08:19 +02:00 |
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d0ac9426e5
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added proper neighbor list cutoff support and segment-segment flag to pair_styles
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2022-08-09 14:08:55 +02:00 |
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ba50889ad5
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friction now acting only along segments
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2022-08-06 12:14:16 +01:00 |
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18f0a89c85
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changed friction model to sigmoid
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2022-08-05 10:50:43 +01:00 |
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7cf77a5c2d
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Merge branch 'lammps:develop' into mesocnt_stable
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2022-07-20 14:31:40 +02:00 |
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9061be98c2
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Merge pull request #3349 from akohlmey/collected-small-changes
Collected small changes
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2022-07-18 16:39:42 -04:00 |
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0ac8dce7b4
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strip off -pendantic-errors flag when compiling with nvcc_wrapper to fix error compiling ML-PACE
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2022-07-18 14:01:32 -04:00 |
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3685d6974a
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reorder initializers to silence compiler warning
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2022-07-18 14:01:18 -04:00 |
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a99d0aa28e
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added error messages for special_lj and comm vel
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2022-07-18 11:39:02 +02:00 |
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7232261cea
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correct unit tests for dump local
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2022-07-17 12:15:44 -04:00 |
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34cb0b7047
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add support for dump_modify colname to dump local
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2022-07-17 11:46:19 -04:00 |
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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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6689a20754
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clarify
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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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51e3428286
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add false positive
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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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beebaea160
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Merge pull request #3350 from lammps/doc-page-dump-style-table
add a table with list of dump styles
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2022-07-16 06:45:04 -04:00 |
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db9731bf3b
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also index dump styles
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2022-07-15 22:58:49 -04:00 |
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b28f8bc70e
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add missing index entries for dump style
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2022-07-15 21:23:26 -04:00 |
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698d3b06a5
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update style checker script to also check dump styles
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2022-07-15 21:23:08 -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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c8ca8fb2d6
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properly integrate the new file into the document toctree
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2022-07-15 17:51:36 -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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f36653caeb
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add a table with list of dump styles
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2022-07-15 14:47:45 -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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93e165abf9
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Merge pull request #3346 from AkosSeres/develop
Fix bug in vtk dump
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2022-07-15 04:25:40 -04:00 |
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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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