jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
12,193 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

12193 Commits

Author SHA1 Message Date
Richard Berger fc9eebb936 Added spellcheck utility to documentation build 
Uses the sphinxcontrib-spelling extension and requires PyEnchant and
aspell-en to be installed.

Adds the optional make target 'spelling' which produces the file
spelling/output.txt. It contains all words it detects.

Due to the large number of false positives, words in
utils/sphinx-config/false_positives.txt are ignored.
 2017-03-05 21:23:41 -05:00
Richard Berger dd76ac5010 Fix typos in tools folder 2017-03-05 21:18:01 -05:00
Richard Berger 17486a9319 Convert USER/lb/polymer files to UNIX line endings and remove trailing whitespace 2017-03-05 21:16:21 -05:00
Richard Berger 778a79b8ee Fix typos in examples folder 2017-03-05 21:10:33 -05:00
Richard Berger 7dd60f9737 Fix typos in src files 2017-03-05 21:03:40 -05:00
Richard Berger 084d831bce Second batch of spelling fixes in manual 2017-03-05 21:02:51 -05:00
Richard Berger e261bef7bb Spelling fixes in source files 2017-03-05 18:30:39 -05:00
Richard Berger fd78486086 First batch of spelling fixes in manual 2017-03-05 18:27:38 -05:00
Stan Moore 6382d3c89a Improving memory access in comm_kokkos 2017-03-03 09:14:47 -07:00
Tim Mattox 763a00e8b0 USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple atom types 2017-03-03 09:29:17 -05:00
Axel Kohlmeyer ce1a3f25e1 Merge branch 'pair_write_fix' of https://github.com/andeplane/lammps into small-bugfixes 2017-03-03 08:11:55 -05:00
Anders Hafreager eaf7ed7707 Print error if pair_write does not get correct number of arguments 2017-03-02 21:25:27 -08:00
Tim Mattox 9a560b9091 USER-DPD bugfix: make atom_vec_dpd work properly with atom_vec_hybrid. 
We were sending too much data during pack_comm_hybrid/unpack_comm_hybrid.
 2017-03-01 15:22:28 -05:00
Jaap Kroes 8a0e44db83 updated documentation and ev_tally 2017-03-01 16:13:44 +01:00
Tim Mattox 1dc78a7e58 USER-DPD: correct off-by-one errors in PairMultiLucyRX::coeff() 2017-02-28 17:45:21 -05:00
Tim Mattox 7a593c2fc8 USER-DPD: correct off-by-one errors in PairTableRX::coeff() 2017-02-28 14:25:03 -05:00
Axel Kohlmeyer 3ac74a1d69 update lammps.book file for latest doc changes 2017-02-28 11:21:18 -05:00
Axel Kohlmeyer 3605208a45 add a few more missing details for integrating pair style kolmogorov/crespi/z 2017-02-28 11:16:27 -05:00
Axel Kohlmeyer 9b01949cac make the introduction of the command-by-category list less confusing 2017-02-28 11:05:40 -05:00
Jaap Kroes 323570c920 added jpg for kolmogorov-crespi-z equations and fixed hybrid/overlay check in source 2017-02-28 15:39:01 +01:00
Jaap Kroes df13a7a003 email added 2017-02-28 15:12:35 +01:00
Jaap Kroes a1b40b902d Added Kolmogorov-Crespi potential 2017-02-28 14:59:13 +01:00
Axel Kohlmeyer b921b69f47 implement bugfix from issue #388 
this closes #388
 2017-02-27 18:22:21 -05:00
Axel Kohlmeyer c0cf50bce5 trigger recomputing ichunk between runs unless requested otherwise 
this fixes #390
 2017-02-27 18:19:59 -05:00
Axel Kohlmeyer 2708c86836 fix typos: moleclue -> molecule 
this closes #386
 2017-02-27 18:03:18 -05:00
Axel Kohlmeyer 9999f363a1 remove outdated log files, too. 2017-02-24 15:34:59 -05:00
Axel Kohlmeyer a18b4ef4b0 update AGNI potential for Al, reference runs and output and citation 2017-02-24 15:33:13 -05:00
Oliver Henrich 3626496c7c Corrected comment in 3' to 5' directionality check 2017-02-22 20:06:49 +00:00
Oliver Henrich 458b6749e7 Corrected comment in 3' to 5' directionality check. 2017-02-22 20:03:41 +00:00
Axel Kohlmeyer 20a9ffe69d improve consistency and resolve dead links for USER-CGDNA related doc files 2017-02-21 21:27:34 -05:00
Steve Plimpton 49e83b4348 patch 21Feb17 sync with GHub 2017-02-21 16:07:26 -07:00
sjplimp 6e89ccd522 Merge pull request #385 from akohlmey/collected-small-bugfixes 
collected small bugfixes and updates
 2017-02-21 15:59:06 -07:00
sjplimp 53f3df5bfc Merge pull request #384 from lammps/another_neigh_refactor 
more neighbor list changes, some new options
 2017-02-21 15:57:23 -07:00
Steve Plimpton 3dbbea342a remove a debug print line 2017-02-21 15:57:03 -07:00
sjplimp b70c670aac Merge pull request #383 from stanmoore1/rshan_class2_kk 
Kokkos version of class2 bond, angle, dihedral, and improper from Ray Shan
 2017-02-21 15:52:10 -07:00
sjplimp 1d17cae407 Merge pull request #382 from timattox/master_kokkos_neigh_bugfix 
neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies
 2017-02-21 15:51:35 -07:00
sjplimp 429264a12b Merge pull request #380 from hheenen/core_shell_documentation 
updated documentation and examples for coreshell
 2017-02-21 15:50:53 -07:00
sjplimp d001a09345 Merge pull request #379 from ndtrung81/pppm-gpu-compute-group-group 
Fixed bugs with pppm/gpu when used with compute group/group
 2017-02-21 15:50:28 -07:00
sjplimp cb9d42da08 Merge pull request #378 from timattox/USER-DPD_ssa_update 
USER-DPD: performance optimizations to ssa_update() in fix_shardlow
 2017-02-21 15:50:07 -07:00
sjplimp 7185ec92b3 Merge pull request #377 from stanmoore1/kokkos_update 
Kokkos library update
 2017-02-21 15:49:50 -07:00
Steve Plimpton 1cd4c48ccc new SNAP potential for W 2017-02-21 15:49:21 -07:00
Axel Kohlmeyer a88136c3f5 correct a logic bug in fix wall/gran/region 2017-02-17 17:58:24 -05:00
Axel Kohlmeyer ce20c7ffe9 remove debug code 2017-02-17 12:42:07 -05:00
Steve Plimpton 4a80df3a99 more neighbor list changes, some new options 2017-02-15 16:45:33 -07:00
Stan Moore 5f93fad012 Add copymode protection to class2 styles 2017-02-15 13:56:16 -07:00
Stan Moore ccaec315db Updating docs for Kokkos class2 2017-02-15 13:00:33 -07:00
Stan Moore c6c1852b3b Fix a few issues with Kokkos class2 files 2017-02-15 12:44:54 -07:00
Stan Moore 69a8e19dc5 Add files from Ray Shan for Kokkos version of class2 angle, bond, etc. 2017-02-15 12:29:52 -07:00
Tim Mattox 928947dcea neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies. 
This corresponds to a bugfix from commit 9161bd98 on neighbor.cpp
 2017-02-15 11:49:34 -05:00
Markus Hoehnerbach 904609a7a3 Fixed issue with switching function derivative in PairAIREBO::FLJ 
Since we compute dvdw as d vdw / d rij, we have to also compute
dslw as d slw / d rij. Currently, we compute -1/r d slw/d rij,
which leads to incorrect results when the two are later combined.
Alternatively, one could also modify dvdw to be -1/r d vdw/d rij,
which would be a more standard way to do LJ calculations, but this
way seems more consistent.
 2017-02-15 16:38:13 +01:00