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b1b399d5c3
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update readme for examples
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2017-07-21 15:06:15 -04:00 |
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59db5f6a17
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update of Fortran-DFTB interface to be compatible with fix msst
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2017-07-20 14:40:35 -06:00 |
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3cd597e948
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Merge pull request #585 from akohlmey/make-py-manual-cleanup
Make.py removal and manual cleanup
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2017-07-20 12:05:04 -06:00 |
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bdd2f3a6b2
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remove references to Make.py and USER-CUDA
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2017-07-20 12:25:42 -04:00 |
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49b4cf9a77
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remove references to Make.py and USER-CUDA
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2017-07-18 13:24:32 -04:00 |
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d9186c8fde
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Revert "use neighbor list exclusions instead of a zero cutoff"
This reverts commit bbb4d63db9.
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2017-07-18 01:17:34 -04:00 |
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296e572e69
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better Install.py script for KIM from Ryan Elliott
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2017-07-14 16:25:16 -06:00 |
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bbb4d63db9
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use neighbor list exclusions instead of a zero cutoff
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2017-07-14 14:52:08 -04:00 |
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1c92eecea7
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move updated gauss_flow example to the correct folder
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2017-07-14 14:01:41 -04:00 |
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14f1d646ad
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provide working examples for all four peridynamics models and reference outputs
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2017-07-14 13:46:19 -04:00 |
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4d4c03a1e4
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restore gaussian flow example that was lost. tweak input to make it usable for comparing
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2017-07-14 12:33:40 -04:00 |
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9988030409
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Merge pull request #563 from akohlmey/airebo-example
Add AIREBO and AIREBO-M example input deck
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2017-07-13 13:12:30 -06:00 |
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a3a0c9b144
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Merge pull request #570 from akohlmey/collected-small-changes
Collected small changes
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2017-07-13 11:26:47 -06:00 |
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e58bcd8b4a
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Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
Workaround for data corruption when using fix gcmc in parallel with shake or fix rigid
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2017-07-13 11:23:49 -06:00 |
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d3a45f6d50
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Merge pull request #560 from aershadinia/master
EES wall potential
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2017-07-13 11:22:47 -06:00 |
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ddc9621325
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remove absolutely last reference to xmovie
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2017-07-11 18:30:41 -04:00 |
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92395e9bb4
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disallow MC moves with fix rigid and fix shake active. update examples and add shake example
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2017-07-10 17:19:37 -04:00 |
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7193fffe0d
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make example input / output conform with LAMMPS conventions (no dump files, no log command) and update reference outputs
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2017-07-06 16:08:25 -04:00 |
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47649ff50f
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some edits to make examples more illustrative.
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2017-07-06 15:35:06 +09:00 |
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fa469ae1d0
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add polyethylene airebo example for future reference
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2017-07-05 17:44:18 -04:00 |
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d451dbb1a0
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adjust EES wall input example to print out some thermodynamic info that can be used for testing
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2017-07-05 13:54:56 -04:00 |
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8e279d4ec8
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Examples moved
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2017-07-05 23:16:42 +09:00 |
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f670dba3d0
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3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
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2017-07-03 14:24:16 -06:00 |
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6fc0a94e87
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Merge pull request #524 from martok/package-meamc
Package USER-MEAMC
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2017-07-03 12:30:01 -06:00 |
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db73eca29f
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correct example inputs for recent changes to create_bonds command
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2017-07-03 11:43:55 -04:00 |
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1fff30af90
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update or create example outputs for meam and meam/c
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2017-06-30 15:30:06 -04:00 |
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b0ddabbcde
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update examples for fix filter/corotate to comply with new CHARMM restrictions
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2017-06-22 00:19:21 -04:00 |
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72a1364d85
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Merge branch 'master' into package-meamc
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2017-06-20 13:21:46 -04:00 |
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d2610d9e7c
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minor changes to NEB doc pages and examples
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2017-06-20 08:19:23 -06:00 |
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8988b692a3
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modified the documentation, first and last freeend can have different spring constants
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2017-06-19 16:30:42 +02:00 |
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9b9f6d6fe2
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USER-INTEL upgrade from M Brown
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2017-06-16 16:56:28 -06:00 |
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1a29048940
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Merge pull request #531 from ohenrich/user-cgdna
Affiliation Update for USER-CGDNA
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2017-06-15 08:54:52 -06:00 |
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0a6b3f8790
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Merge pull request #527 from dstelter92/master
Added compute_scalar to fix_grem
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2017-06-15 08:54:22 -06:00 |
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a4bc233d86
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Merge pull request #525 from akohlmey/user-tally-refactor
Refactoring of USER-TALLY computes to handle sparse/hybrid system for many processors plus bugfixes
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2017-06-15 08:51:24 -06:00 |
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9a7207e34c
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Merge pull request #511 from akohlmey/add-compute-cnp
Integrate compute cnp/atom contributed by Paulo Branicio (USC)
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2017-06-15 08:38:05 -06:00 |
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34cfc7bd51
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Merge pull request #490 from EmileMaras/NEB-Change
added several features to the NEB
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2017-06-15 08:23:04 -06:00 |
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c98bb7fa5f
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Corrected minor bug in utility script
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2017-06-15 12:57:44 +01:00 |
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77ca68a2b4
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Changed affiliation
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2017-06-15 12:52:19 +01:00 |
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e7634a44f4
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updated thermo_modify in example
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2017-06-14 13:11:54 -04:00 |
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3214d639aa
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removed unneeded .gitignore
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2017-06-14 12:26:52 -04:00 |
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0ad66ecb89
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Added compute_scalar to fix_grem for easier output managment, updated example to show use
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2017-06-14 12:18:22 -04:00 |
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7a05d87f7c
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update USER-TALLY examples
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2017-06-12 22:20:36 -04:00 |
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bab292b551
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Create package USER-MEAMC
Step 1: very literal translation of lib/meam
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2017-06-11 11:29:23 +02:00 |
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e03cc99467
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made the command options more lammps standard style
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2017-06-02 23:42:16 +02:00 |
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2b3c124e61
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add example input for compute cnp/atom
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2017-05-31 00:43:53 -04:00 |
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22fdb1fc14
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SNAP changes by Aidan
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2017-05-30 10:21:07 -06:00 |
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c904cfb8bc
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removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
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2017-05-29 15:49:04 +02:00 |
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32c87f3131
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removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
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2017-05-29 14:00:13 +02:00 |
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8bc829c7f1
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change example inputs to be backward compatible
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2017-05-22 14:40:01 -04:00 |
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654e09e999
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correct input examples affected by the Pair::settings() bugfix
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2017-05-18 18:34:27 -04:00 |
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