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11773 Commits

Author SHA1 Message Date
Axel Kohlmeyer 42d430168b fix typo in compute cluster/atom docs 
this closes #292
 2016-11-29 07:24:09 -05:00
Axel Kohlmeyer 5ff5bc2a6c avoid issues detected by coverity scan 2016-11-28 21:34:35 -05:00
Axel Kohlmeyer 02ae2d218a correct broken link to USER-SMD docs PDF 2016-11-28 11:34:22 -05:00
Axel Kohlmeyer 470908fc93 explicitly disallow dynamic groups with compute rdf 2016-11-24 05:46:15 -05:00
Steve Plimpton 6759630c16 bug fix for dump sort in descending order 2016-11-23 17:08:36 -07:00
Axel Kohlmeyer 87781771ba fix typo and USER-OMP support omission 2016-11-23 09:02:32 -05:00
Axel Kohlmeyer df46b9aa38 rename compute pressure/grem to compute PRESSURE/GREM 2016-11-22 15:25:59 -05:00
Axel Kohlmeyer 647c6f00ce Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into collected-updates-and-bugfixes 2016-11-22 14:51:19 -05:00
dstelter92 237307eda2 small typo and changes 2016-11-22 12:16:00 -05:00
dstelter92 d58dd4f159 bugfix when parsing mpirun 2016-11-22 12:13:20 -05:00
dstelter92 ae70f1090f added readme for grem examples 2016-11-22 12:05:14 -05:00
Steve Plimpton 59d100ab57 final prep for 22Nov patch 2016-11-22 09:23:02 -07:00
sjplimp 61e71d23ed Merge pull request #288 from akohlmey/moltemplate-1.40 
update bundled version of moltemplate to v1.40
 2016-11-22 08:51:11 -07:00
sjplimp b6f2f0e6e9 Merge pull request #287 from rbberger/pylammps/docs 
Created PyLammps documentation
 2016-11-22 08:50:29 -07:00
sjplimp ff0441ac16 Merge pull request #286 from akohlmey/small-fixes-and-updates 
Collected small fixes and updates
 2016-11-22 08:49:46 -07:00
sjplimp 41907d3110 Merge pull request #285 from akohlmey/fix-ipi-update 
update for fix ipi from michele ceriotti
 2016-11-22 08:48:27 -07:00
Steve Plimpton b95f255af4 small changes to temper/grem commands 2016-11-22 08:47:44 -07:00
sjplimp d7b542101a Merge pull request #283 from akohlmey/grem-feature 
gREM generalized replica exchange feature for USER-MISC
 2016-11-22 08:15:35 -07:00
Steve Plimpton 0ffa50f8e8 tweaked author syntax 2016-11-22 08:15:13 -07:00
Axel Kohlmeyer 7893215964 small comment/whitespace tweak 2016-11-21 12:46:43 -05:00
dstelter92 3dff9f2018 removed extra file 2016-11-21 12:05:30 -05:00
dstelter92 dab232c542 modified temper_grem name to fit conventions, re-ran example to match 2016-11-21 12:02:17 -05:00
Axel Kohlmeyer 9e9d9d5aa5 update bundled version of moltemplate to v1.40 2016-11-21 11:34:42 -05:00
Axel Kohlmeyer c982b174a2 Merge pull request #49 from epfl-cosmo/fix-ipi 
i-PI interface fix
 2016-11-19 19:36:13 -05:00
Michele Ceriotti 87a5a35bad A tiny bugfix for the reset flag, and a brief explanation of the changes 2016-11-20 00:44:23 +01:00
Michele Ceriotti fd174ce2b1 Merge branch 'fix-ipi-update' of https://github.com/akohlmey/lammps into fix-ipi 2016-11-20 00:04:56 +01:00
Michele Ceriotti b11f376a4f Merge branch 'master' of github.com:lammps/lammps 2016-11-19 23:25:51 +01:00
Axel Kohlmeyer 230b29eae6 correct accelerator flags for dpd styles in pair style overview 2016-11-19 11:47:12 -05:00
Richard Berger 2383c31f15 Created PyLammps documentation 
Based on material presented during MD Workshop at Temple University in
August 2016.
 2016-11-18 23:58:57 -07:00
Axel Kohlmeyer e175a18bdb be more thorough in initializing optional data in pair style dpd/fdt/energy 2016-11-18 16:18:47 -05:00
Axel Kohlmeyer a5bde82e37 update .gitignore for recent addition 2016-11-18 15:38:11 -05:00
Axel Kohlmeyer d787afcca9 also remove generated html files with 'make clean' in docs folder 2016-11-18 15:37:49 -05:00
Axel Kohlmeyer 176cde8ed3 minor cleanups 2016-11-18 15:36:38 -05:00
Axel Kohlmeyer 2862c20815 Merge branch 'master' into grem-feature 2016-11-18 14:51:46 -05:00
Axel Kohlmeyer 78e018829f Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature 2016-11-18 14:48:47 -05:00
Axel Kohlmeyer c78914e7b3 update for fix ipi from michele ceriotti 2016-11-18 09:21:50 -05:00
Axel Kohlmeyer 635f3ce128 synchronize USER-SMD examples with code 2016-11-18 08:09:24 -05:00
Axel Kohlmeyer 81f68e06fd Merge branch 'master' into doc-updates 2016-11-17 20:44:07 -05:00
Steve Plimpton 4b51719e67 new 17Nov16 patch and stable 2016-11-17 16:51:35 -07:00
Steve Plimpton 25d7be5f3d compute pressure doc change 2016-11-17 16:11:30 -07:00
dstelter92 2a026c9ad8 revised temper_grem example, better file management 2016-11-17 12:53:25 -05:00
dstelter92 4a3091f844 modified temper_grem example with more exchanges 2016-11-17 11:24:29 -05:00
sjplimp 74c0e4dd5c Merge pull request #278 from akohlmey/pair-agni 
Implementation of the AGNI manybody potential
 2016-11-17 09:04:31 -07:00
sjplimp 073e8a0524 Merge pull request #276 from akohlmey/doc-updates 
Small bugfixes and updates
 2016-11-17 09:02:27 -07:00
sjplimp 5320bbf585 Merge pull request #275 from andeplane/IP_VORONOI 
Initializing pointers in VORONOI
 2016-11-17 09:01:46 -07:00
sjplimp 4448819824 Merge pull request #274 from andeplane/IP_POEMS 
Initialize pointers in POEMS
 2016-11-17 09:01:37 -07:00
sjplimp 300ac30332 Merge pull request #273 from akohlmey/auto-memalign 
turn on -DLAMMPS_MEMALIGN=64 automatically when USER-INTEL is installed
 2016-11-17 09:01:27 -07:00
sjplimp 2535e44991 Merge pull request #271 from akohlmey/tersoff-modc 
pair style tersoff/mod/c
 2016-11-17 09:00:52 -07:00
dstelter92 747c95c525 revised documentation, added temper_grem ref to fix_grem 2016-11-17 11:00:49 -05:00
sjplimp cdae794383 Merge pull request #242 from andeplane/vashishta_kokkos 
Added KOKKOS vashishta
 2016-11-17 09:00:03 -07:00