jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
14,378 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

14378 Commits

Author SHA1 Message Date
Axel Kohlmeyer 1a213363f1 add group style to create an empty group directly 2018-02-13 14:54:30 +01:00
Axel Kohlmeyer 63714c7079 remove PDF-only .txt file from Sphinx documentation processing 2018-02-13 13:10:20 +01:00
Axel Kohlmeyer 60f411d655 update manual content list for recent updates 2018-02-13 12:47:36 +01:00
Axel Kohlmeyer 7b551bb594 add a short command overview page for the PDF manual only 2018-02-13 12:47:05 +01:00
Axel Kohlmeyer b0d8fb2170 promote header levels for better formatting in pdf manual 2018-02-13 12:43:56 +01:00
Axel Kohlmeyer 44faa8e9f5 insert new toplevel text into USER-ATC docs, change header levels. 2018-02-13 12:43:32 +01:00
Axel Kohlmeyer 3ceec36b84 improve format 2018-02-13 12:38:48 +01:00
Axel Kohlmeyer f890cdfb9e correct formatting in fix atc docs 2018-02-13 11:44:07 +01:00
Axel Kohlmeyer 3a909e15ae remove non-functional doxygen generated navigation header from AtC doc files 2018-02-13 11:43:52 +01:00
Axel Kohlmeyer fcf552ffe1 Merge branch 'patch-4' of https://github.com/abbatux/lammps into collected-small-changes 2018-02-13 09:51:02 +01:00
Axel Kohlmeyer 378c5071bf protect library interface from issuing lammps commands during run and minimize 2018-02-12 14:26:05 -05:00
Axel Kohlmeyer 776f588746 add support for UFM pair style support to OpenCL compilation makefile 2018-02-12 18:43:30 +01:00
jrgissing a04a975d3a add large nylon example for parallel validation, reformat doc page 2018-02-11 17:35:47 -07:00
Axel Kohlmeyer b9eaf98702 avoid uninitialized memory access errors reports from valgrind with fix qeq 2018-02-11 17:09:06 +01:00
Axel Kohlmeyer afd39eb9b8 correctly represent, that the molecule summary refers to the largest type number and not the number of types 2018-02-11 16:17:24 +01:00
Axel Kohlmeyer 6efeab0f3a avoid segfault when using a hash as map on an empty system 2018-02-10 20:40:02 +01:00
Steven J. Plimpton 7e78738c73 patch 5Feb18 2018-02-09 14:26:21 -07:00
Axel Kohlmeyer 8a39ae8585 remove dead code 2018-02-09 17:32:42 +01:00
Axel Kohlmeyer a6eb521468 strip off unwanted ^M characters 2018-02-09 17:32:32 +01:00
Axel Kohlmeyer 3528f9ca27 fix bugs in documentation and implementation of atom style mdpd 2018-02-09 15:19:01 +01:00
Axel Kohlmeyer 2e99e54e23 Merge branch 'patch-2' of https://github.com/amilumas/lammps into collected-small-changes 2018-02-09 14:44:11 +01:00
Axel Kohlmeyer a0de2f27a5 avoid segfaults in USER-MESO by checking for required atom style flags 2018-02-08 19:15:09 +01:00
Axel Kohlmeyer 21fe88ffa8 remove dead code in various neighbor list related source files 2018-02-08 13:07:56 -05:00
jrgissing 996c62f4e0 fix bond/react: generalized classical chemical reactions 2018-02-07 21:58:05 -07:00
Jacob Gissinger 3d63c29abd
Merge pull request #2 from lammps/master 
rebase
 2018-02-07 21:35:26 -07:00
Amulya b49806d36a
correct the logic for checking if fix is right 
previously had incorrect logic for checking if fix is acceptable
 2018-02-07 16:35:49 -05:00
Axel Kohlmeyer 49745968f2 make link unambiguous so sphinx is not confused 2018-02-06 16:57:27 +01:00
Axel Kohlmeyer f914da62e0 fix typo 2018-02-06 16:57:27 +01:00
Axel Kohlmeyer 669ae02a85 apply pattern to ignore OPT package sources 2018-02-06 16:57:27 +01:00
Aidan Thompson 1d403b2aa3 Added warning to discourage use of group all and fixed some segfault cases 2018-02-05 13:29:14 -07:00
Steve Plimpton fa4c7fc664
Merge pull request #781 from wmbrownIntel/user-intel-2018u1p2 
USER-INTEL: Adding missing backslash for two Makefiles using Intel co…
 2018-02-02 14:51:23 -07:00
Steve Plimpton 401bfc52e1
Merge pull request #798 from akohlmey/always-use-internal-xdr 
Replace OS provided XDR support with bundled code
 2018-02-02 14:47:40 -07:00
Steve Plimpton 984fda5e78
Merge pull request #797 from akohlmey/multifile-restart-bugfix 
Address bug in multifile restart writing with step number included
 2018-02-02 14:47:09 -07:00
Steve Plimpton 196b3c81ef
Merge pull request #796 from akohlmey/create-bonds-sanity-check 
Sanity check on created/read-in bonds/angles/dihedrals/impropers
 2018-02-02 14:46:46 -07:00
Steve Plimpton f4a79b4d8e
Merge pull request #794 from akohlmey/tersoff-fixes 
Consistent checking of Tersoff potential parameters
 2018-02-02 14:46:11 -07:00
Steve Plimpton 7441b062e9
Merge pull request #792 from pastewka/18_dump_nc1 
Dumping to multiple files failed with an error message complaining about a missing 'append yes' option.
 2018-02-02 14:45:52 -07:00
Steve Plimpton 10d80ba9c3
Merge pull request #791 from akohlmey/charmm-cmap-docs-reference 
Update CMAP related docs and rebuild example input decks
 2018-02-02 14:44:58 -07:00
Steve Plimpton 5383035828
Merge pull request #787 from akohlmey/user-atc-dep 
Make the USER-ATC package depend on MANYBODY
 2018-02-02 14:44:36 -07:00
Steve Plimpton dc4dd1591f
Merge pull request #785 from jrgissing/imp_dihed_print 
modifications to correctly print modified dihedrals, impropers
 2018-02-02 14:44:15 -07:00
Steve Plimpton e4a1826dee
Merge pull request #783 from numericalfreedom/lammps-doxygen 
Added double quotes to a word in Section_tools.txt file
 2018-02-02 14:41:56 -07:00
Steve Plimpton 160edc9532
Merge pull request #782 from hheenen/user-mofff-contribution 
User mofff contribution
 2018-02-02 14:41:28 -07:00
Steve Plimpton 553b3ff69a
Merge pull request #778 from athomps/fix_gcmc_segfault_fix 
Fixed recent segfault in fix gcmc and added mcmoves keyword
 2018-02-02 14:40:14 -07:00
Steve Plimpton 2913d3da60
Merge pull request #777 from lammps/fix_prop_atom 
Fix bug in FixPropertyAtom
 2018-02-02 14:39:42 -07:00
Steve Plimpton 4af14becb5
Merge pull request #710 from rpleite/add-pair-ufm 
Add the UFM pair potential - (GPU/OPT/OMP)
 2018-02-02 14:38:28 -07:00
Axel Kohlmeyer 85fdf9eaba make links to papers unique across files 2018-02-02 10:10:27 +01:00
Axel Kohlmeyer 2ff278defa fully integrate ufm into documentation 2018-02-02 10:02:44 +01:00
Axel Kohlmeyer bfcb71a8be add package file to .gitignore 2018-02-02 09:27:09 +01:00
Axel Kohlmeyer c3d1cee5f9 try to use OS-provided (and obsoleted) RPC headers for XDR. always use bundled code 2018-02-02 09:23:02 +01:00
Axel Kohlmeyer 3e0cb9b463 rename examples to match usual naming conventions and add reference output. 2018-02-01 18:56:10 +01:00
Axel Kohlmeyer b70149e86a include added docpages in toctrees for sphinx 2018-02-01 18:50:25 +01:00