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lammps
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706 Commits

Author SHA1 Message Date
Steve Plimpton ee487ef4aa Merge pull request #652 from junghans/latte 
Add LATTE fix
 2017-09-22 10:32:19 -06:00
Steve Plimpton a8ae886667 update fix latte examples and virial 2017-09-21 10:40:54 -06:00
Christian Negre 5e35ab251b fixed sucrose 2017-09-20 17:11:49 -06:00
Axel Kohlmeyer ad25a95297 whitespace cleanup 2017-09-20 11:13:13 -04:00
Axel Kohlmeyer e7d042ba1a convert DOS/Windows CR-LF line endings to native format 2017-09-20 11:12:58 -04:00
Steve Plimpton dd49d54889 new SNAP potentials and examples 2017-09-20 08:54:30 -06:00
Steve Plimpton ac897ea645 LATTE package doc update and some small code changes 2017-09-19 16:27:25 -06:00
Axel Kohlmeyer 5f1842829e activate virial contribution in `fix lb/rigid/pc/sphere` by default and protect virial computation with evflag 2017-09-17 21:10:41 -04:00
Christoph Junghans 2f6be88c4a Merge remote-tracking branch 'origin/master' into exaalt 2017-09-08 07:04:12 -06:00
Richard Zamora 7b1542a0ba merging stable and exaalt branches into exaaltstable 2017-09-07 16:31:50 -06:00
Steve Plimpton 4161868bcf Merge pull request #640 from ohenrich/user-cgdna 
USER-CGDNA - sequence-dependent stacking and h-bonding strength
 2017-09-06 08:52:05 -06:00
Steve Plimpton b170606052 Merge pull request #620 from amilumas/master 
Temper_NPT
 2017-09-05 10:08:55 -06:00
Oliver Henrich 12fe614ddf Added sequence-dependent stacking and base-pairing strength 2017-09-05 10:48:38 +01:00
Axel Kohlmeyer 4d2ed30b35 add reference outputs to temper/npt example 2017-08-31 14:13:02 -04:00
Axel Kohlmeyer f3dda30f8e fully integrate temper/npt command into manual 2017-08-31 13:53:40 -04:00
Julien Devemy a5b65c1af4 Mods for extra/special/per/atom and add toluene 2017-08-31 15:03:04 +02:00
Amulya 6a4bbddb3b Add files via upload 
data file for example
 2017-08-28 14:56:37 -04:00
Amulya 2add18e013 Create in.temper_npt 
example for temper/npt
 2017-08-28 14:55:43 -04:00
Steve Plimpton f945d4567d new USER-MESO package 2017-08-18 17:33:42 -06:00
Axel Kohlmeyer 7d0d701eaf add reference outputs for QUIP/GAP example 2017-07-28 16:05:16 -04:00
Axel Kohlmeyer 85120842dd update QUIP examples to closer match typical LAMMPS examples 2017-07-28 15:20:33 -04:00
Axel Kohlmeyer da7a5f55d3 Merge branch 'kim-install' into install-and-docs-reviewed 2017-07-26 19:32:55 -04:00
sjplimp 1ddace4dba Merge pull request #595 from libAtoms/idces2quip 
Add a (contrived) molecular example for USER-QUIP
 2017-07-24 08:55:03 -06:00
Max Veit 1afab981b0 Clarified some points in in.molecular example 2017-07-22 14:40:33 +01:00
Axel Kohlmeyer 1af937e99d Update in.molecular 
- expand comments to provide more details on the choice of exclusion settings
- comment out dump file generation
 2017-07-21 22:00:29 -04:00
Max Veit 4e0a249e27 Add a (contrived) molecular example for USER-QUIP 
This example showcases the use of different 'special_bonds' settings for
different pair styles, so quip gets all the bonded neighbours but lj can
exclude them if it needs to.

The results have been checked against a pure quip implementation of the
potential; the expected lammps output is included.

DISCLAIMER: This example mixes parameters for methane and silane and is
NOT intended to be a realistic representation of either system.
 2017-07-22 01:33:15 +01:00
Axel Kohlmeyer b1b399d5c3 update readme for examples 2017-07-21 15:06:15 -04:00
Steve Plimpton 59db5f6a17 update of Fortran-DFTB interface to be compatible with fix msst 2017-07-20 14:40:35 -06:00
sjplimp 3cd597e948 Merge pull request #585 from akohlmey/make-py-manual-cleanup 
Make.py removal and manual cleanup
 2017-07-20 12:05:04 -06:00
Axel Kohlmeyer bdd2f3a6b2 remove references to Make.py and USER-CUDA 2017-07-20 12:25:42 -04:00
Axel Kohlmeyer 49b4cf9a77 remove references to Make.py and USER-CUDA 2017-07-18 13:24:32 -04:00
Axel Kohlmeyer d9186c8fde Revert "use neighbor list exclusions instead of a zero cutoff" 
This reverts commit bbb4d63db9.
 2017-07-18 01:17:34 -04:00
Steve Plimpton 296e572e69 better Install.py script for KIM from Ryan Elliott 2017-07-14 16:25:16 -06:00
Axel Kohlmeyer bbb4d63db9 use neighbor list exclusions instead of a zero cutoff 2017-07-14 14:52:08 -04:00
Axel Kohlmeyer 1c92eecea7 move updated gauss_flow example to the correct folder 2017-07-14 14:01:41 -04:00
Axel Kohlmeyer 14f1d646ad provide working examples for all four peridynamics models and reference outputs 2017-07-14 13:46:19 -04:00
Axel Kohlmeyer 4d4c03a1e4 restore gaussian flow example that was lost. tweak input to make it usable for comparing 2017-07-14 12:33:40 -04:00
sjplimp 9988030409 Merge pull request #563 from akohlmey/airebo-example 
Add AIREBO and AIREBO-M example input deck
 2017-07-13 13:12:30 -06:00
sjplimp a3a0c9b144 Merge pull request #570 from akohlmey/collected-small-changes 
Collected small changes
 2017-07-13 11:26:47 -06:00
sjplimp e58bcd8b4a 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
 2017-07-13 11:23:49 -06:00
sjplimp d3a45f6d50 Merge pull request #560 from aershadinia/master 
EES wall potential
 2017-07-13 11:22:47 -06:00
Axel Kohlmeyer ddc9621325 remove absolutely last reference to xmovie 2017-07-11 18:30:41 -04:00
Axel Kohlmeyer 92395e9bb4 disallow MC moves with fix rigid and fix shake active. update examples and add shake example 2017-07-10 17:19:37 -04:00
Axel Kohlmeyer 7193fffe0d make example input / output conform with LAMMPS conventions (no dump files, no log command) and update reference outputs 2017-07-06 16:08:25 -04:00
Abdo 47649ff50f some edits to make examples more illustrative. 2017-07-06 15:35:06 +09:00
Axel Kohlmeyer fa469ae1d0 add polyethylene airebo example for future reference 2017-07-05 17:44:18 -04:00
Axel Kohlmeyer d451dbb1a0 adjust EES wall input example to print out some thermodynamic info that can be used for testing 2017-07-05 13:54:56 -04:00
Abdo 8e279d4ec8 Examples moved 2017-07-05 23:16:42 +09:00
Steve Plimpton f670dba3d0 3rd variant of Fortran wrapper for DFTB+ calling LAMMPS 2017-07-03 14:24:16 -06:00
sjplimp 6fc0a94e87 Merge pull request #524 from martok/package-meamc 
Package USER-MEAMC
 2017-07-03 12:30:01 -06:00