jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
12,746 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

4008 Commits

Author SHA1 Message Date
Steve Plimpton 4339379948 patch 6Jul17 2017-07-06 13:58:26 -06:00
Steve Plimpton ea4f16bd79 additional fix external hooks for calling programs 2017-07-05 10:01:19 -06:00
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
Steve Plimpton e634c5a2de memory allocation bugfix for USER-INTEL pppm from M Brown 2017-07-03 08:53:53 -06:00
sjplimp 883b7aaa0e Merge pull request #557 from lammps/create-bonds 
add single options to create_bonds command
 2017-06-30 14:18:15 -06:00
Axel Kohlmeyer b445f8eadf spell-check new additions to create_bonds doc page 2017-06-30 14:59:08 -04:00
sjplimp b79044d4f6 Merge pull request #554 from jewettaij/master 
Have extra/XXX/per/atom set by keyword to the read_data command
 2017-06-30 11:47:46 -06:00
Steve Plimpton 711afe5062 add single options to create_bonds command 2017-06-30 11:30:43 -06:00
sjplimp b2b621a2e1 Merge pull request #547 from akohlmey/collected-bugfixes 
Collected small bugfixes and updates
 2017-06-30 11:08:02 -06:00
Axel Kohlmeyer f6faad335c update documentation for nb3/harmonic pair style according to e-mail to lammps-users 2017-06-30 11:37:18 -04:00
Axel Kohlmeyer d5921e9fb9 consolidate and update error message and read_data documentation for the updated read_data command 2017-06-29 16:30:49 -04:00
Andrew Jewett 38075455b6 new keywords for read_data: extra/X/per/atoms + changes to docs 2017-06-28 17:55:30 -07:00
Steve Plimpton 1370385c8c patch 23Jun17 2017-06-23 17:10:59 -06:00
Steve Plimpton 4fcbd58d5a doc page clarifications for CHARMM energy and dipole pre-factors 2017-06-23 15:54:14 -06:00
Axel Kohlmeyer feb500b526 reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code 2017-06-22 19:17:41 -04:00
sjplimp 7a4a569859 Merge pull request #540 from lammps/neighrespa 
fix issue with rRESPA inner/middle neighbor lists
 2017-06-22 07:54:12 -06:00
Axel Kohlmeyer de3157f720 document new restrictions to CHARMM compatible dihedral styles 2017-06-21 19:31:40 -04:00
Steve Plimpton 1fc2eb1e3e fix issue with rRESPA inner/middle neighbor lists 2017-06-21 15:12:51 -06:00
Axel Kohlmeyer 1a77135ed6 whitespace cleanup in docs 2017-06-21 09:38:10 -04:00
Axel Kohlmeyer f45c7e1fb0 update fix ti/spring docs to reflect it is part of USER-MISC 2017-06-21 09:36:30 -04:00
Steve Plimpton 87c028ed02 patch 20Jun17 2017-06-20 12:06:02 -06:00
Axel Kohlmeyer 72a1364d85 Merge branch 'master' into package-meamc 2017-06-20 13:21:46 -04:00
Axel Kohlmeyer 50c9167913 small formatting correction in fix neb docs 2017-06-20 10:36:30 -04:00
Steve Plimpton d2610d9e7c minor changes to NEB doc pages and examples 2017-06-20 08:19:23 -06:00
Axel Kohlmeyer 9d3e34e492 add missing reference for lj/smooth/linear 2017-06-19 11:23:30 -04:00
Emile Maras 8988b692a3 modified the documentation, first and last freeend can have different spring constants 2017-06-19 16:30:42 +02:00
Steve Plimpton cd88b31450 same PR, also has cosmetic changes to new fix neb options 2017-06-16 17:02:05 -06:00
Steve Plimpton 9b9f6d6fe2 USER-INTEL upgrade from M Brown 2017-06-16 16:56:28 -06:00
sjplimp d3c90f3c14 Merge pull request #510 from akohlmey/collected-small-changes 
Collected small changes
 2017-06-15 11:12:14 -06:00
sjplimp 1a29048940 Merge pull request #531 from ohenrich/user-cgdna 
Affiliation Update for USER-CGDNA
 2017-06-15 08:54:52 -06:00
sjplimp 7227bc415d Merge pull request #526 from andeplane/vashishta_gpu 
Implemented pair style vashishta in GPU package
 2017-06-15 08:52:13 -06:00
sjplimp 30177c4eae Merge pull request #521 from pastewka/17_dump_nc 
Updated NetCDF dump style (dump netcdf)
 2017-06-15 08:47:29 -06:00
sjplimp 576b7f1d97 Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump 
Some extensions/cleanup in USER-MANIFOLD
 2017-06-15 08:46:55 -06:00
sjplimp 86369fec6b Merge pull request #517 from akohlmey/select-rigid-reinit-option 
Add `reinit` keyword to rigid body fixes
 2017-06-15 08:46:29 -06:00
sjplimp 9a7207e34c Merge pull request #511 from akohlmey/add-compute-cnp 
Integrate compute cnp/atom contributed by Paulo Branicio (USC)
 2017-06-15 08:38:05 -06:00
sjplimp 3c7417fb59 Merge pull request #497 from lammps/add-user-reaxc-omp 
Add USER-OMP compatible OpenMP support to USER-REAXC
 2017-06-15 08:24:03 -06:00
sjplimp 34cfc7bd51 Merge pull request #490 from EmileMaras/NEB-Change 
added several features to the NEB
 2017-06-15 08:23:04 -06:00
Oliver Henrich 77ca68a2b4 Changed affiliation 2017-06-15 12:52:19 +01:00
Anders Hafreager e139a7fd45 Updated docs for vashishta/gpu 2017-06-14 13:52:03 +02:00
Axel Kohlmeyer bdd908c303 update documentation for USER-MEAMC package and pair style meam/c 2017-06-11 21:54:18 -04:00
Axel Kohlmeyer daa77176ad add restart support to fix deform. only "initial" data is restored and some consistency check performed 2017-06-10 17:28:17 -04:00
Axel Kohlmeyer a849f35dcd adjust compute cnp/atom to match the documentation. need to skip atoms not in compute group. 2017-06-10 16:55:42 -04:00
Lars Pastewka c81bc108f9 DOC: Updated dump_modify and dump netcdf documentation. 2017-06-08 23:19:38 +02:00
Axel Kohlmeyer 1f9504c546 some more bookkeeping updates triggered by the lj/sf style removal 2017-06-06 17:31:45 -04:00
Axel Kohlmeyer 5cb56796a2 alias pair style lj/sf to lj/smooth/linear and remove/update related files 2017-06-06 17:26:06 -04:00
Axel Kohlmeyer cd67eaa5f4 update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files 2017-06-06 16:26:57 -04:00
Stefan Paquay 18dee3f78e Added Gaussian bump. Updated e-mail address. 2017-06-06 16:03:09 -04:00
Emile Maras 06c8e95774 corrected the fix_neb documentation 2017-06-06 14:20:54 +02:00
Axel Kohlmeyer 46c5cbae8f update rigid fix documentation for added `reinit` keyword 2017-06-05 18:04:09 -04:00