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6703 Commits

Author SHA1 Message Date
Axel Kohlmeyer 65bf187a39
update version string for patch release 2020-07-18 21:51:01 -04:00
Axel Kohlmeyer 211beaee48
Merge pull request #2230 from evoyiatzis/widom 
Implementation of Widom insertions through a new fix widom command
 2020-07-18 11:40:04 -04:00
Axel Kohlmeyer e98056c0e8
whitespace fixes 2020-07-16 19:03:30 -04:00
Axel Kohlmeyer 31cfc99ad9
add missing empty line 2020-07-16 18:37:16 -04:00
Axel Kohlmeyer 52715cc804
Merge branch 'master' into compute-mliap 2020-07-16 18:35:49 -04:00
Axel Kohlmeyer 209d3ff3ff
fix typo 2020-07-16 17:31:46 -04:00
Axel Kohlmeyer 35b030015d
Merge branch 'master' into write-bonus-data 2020-07-16 12:15:59 -04:00
Axel Kohlmeyer 25a836b729
reformat and rephrase text about availability of fix bond/create/angle only keyword 2020-07-15 21:32:22 -04:00
Axel Kohlmeyer 52b30b11ec
add fix bond/create/angle to list in Fix command page 2020-07-15 21:31:22 -04:00
Axel Kohlmeyer d7ef1b007d
Merge branch 'master' into mc-fix-bond-create-angle 2020-07-15 21:21:35 -04:00
Axel Kohlmeyer 29e2c82d71
fix broken line wrap. 2020-07-15 21:00:43 -04:00
Axel Kohlmeyer 4dc61f7f2a
make frenkel book anchors globally unique 2020-07-15 20:56:50 -04:00
Axel Kohlmeyer 300beb819b
change from DOS/Windows CR/LF to LF 2020-07-15 20:54:58 -04:00
Axel Kohlmeyer 3287f1cddc
fully integrate fix widom into manual. fix some style issues and reindent 2020-07-15 20:54:17 -04:00
Axel Kohlmeyer 94464f5390
Merge branch 'master' into widom 2020-07-15 20:46:39 -04:00
Axel Kohlmeyer 581d47a10a
move fix widom from USER-MISC to MC package 2020-07-15 20:46:31 -04:00
Axel Kohlmeyer 181b7cf34f
Merge branch 'master' into write-bonus-data 2020-07-15 18:14:49 -04:00
Axel Kohlmeyer 0105d1caa5
Merge pull request #2212 from akohlmey/compute-chunk-scalar 
Get number of chunks from compute chunk/atom
 2020-07-15 18:13:48 -04:00
Axel Kohlmeyer 1021f5753b
Merge pull request #2218 from lammps/reset-molecules 
new reset_mol_ids command
 2020-07-15 18:09:02 -04:00
Oliver Henrich dee38c26b3 Changed paragraph as per request 2020-07-15 22:51:51 +01:00
Axel Kohlmeyer 73a076daf3
don't set CMAKE_TUNE_FLAGS to anything by default 2020-07-15 16:19:48 -04:00
Axel Kohlmeyer 8949b2f165
add recently added names to false positives list 2020-07-15 15:31:12 -04:00
Axel Kohlmeyer bf37e6aae1
Merge branch 'master' into write-bonus-data 2020-07-15 15:20:34 -04:00
Evangelos Voyiatzis 28ee835103
Update fix_widom.rst 2020-07-15 20:35:15 +02:00
Evangelos Voyiatzis 1a738f80e2
Update false_positives.txt 2020-07-15 20:14:17 +02:00
Evangelos Voyiatzis 41a7557cc9
first attempt of a documentation file 2020-07-15 18:53:04 +02:00
Axel Kohlmeyer a082895b90
update CMake script for GPU package to include handling of Arch 8.0 and CUDA 11 2020-07-15 11:08:06 -04:00
Axel Kohlmeyer d37bb0fd6f
update intel compiler requirements and document alignment issues 2020-07-14 16:24:17 -04:00
Steve Plimpton 449d7be8f8 updated rules for rounded body particles 2020-07-14 13:25:17 -06:00
Axel Kohlmeyer 5a73b1de98
fix typo, reformat paragraph 2020-07-13 21:48:15 -04:00
Axel Kohlmeyer 1c5c2d8f22
Merge branch 'master' into reset-molecules 2020-07-12 20:36:34 -04:00
Aidan Thompson 031cae8e49 Fixed spelling errors 2020-07-11 20:31:38 -06:00
Aidan Thompson 095c6a9850 Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP 2020-07-11 19:01:16 -06:00
Axel Kohlmeyer 25e54bd68e
Merge branch 'master' into write-bonus-data 2020-07-11 18:31:44 -04:00
Axel Kohlmeyer f307d7f5f9
count total number of styles including aliases, suffixes, and undocumented 2020-07-11 13:18:44 -04:00
Axel Kohlmeyer cd0b034cab
adjust regex for removed styles to correctly handle command styles 2020-07-11 13:18:33 -04:00
Axel Kohlmeyer 8396ade280
update information about the ubuntu binaries to recommend the new stable packages 2020-07-10 22:50:47 -04:00
Axel Kohlmeyer 64dad33c12
whitespace fixes 2020-07-10 18:22:11 -04:00
Steve Plimpton 92d225a68c write_data support for body style rounded/polyhedron 2020-07-10 16:17:07 -06:00
Steve Plimpton 9b3ffa5487 enables body style rounded/polygon to write to data files 2020-07-10 10:42:36 -06:00
Axel Kohlmeyer df63d4147d
Merge branch 'reset-molecules' into write-bonus-data 2020-07-10 10:25:08 -04:00
Axel Kohlmeyer 49780480a8
count total number of styles including aliases, suffixes, and undocumented 2020-07-09 20:52:57 -04:00
Axel Kohlmeyer 9ec77585ea
make compress yes the default 2020-07-09 20:46:45 -04:00
Axel Kohlmeyer 9c97ca11fe
adjust regex for removed styles to correctly handle command styles 2020-07-09 20:46:31 -04:00
Axel Kohlmeyer e0e24799c2
simplify formulations a little bit. update example command lines 2020-07-09 19:52:49 -04:00
Steve Plimpton 9e83279887 minor adjustments to new reset_mol_ids command 2020-07-09 15:40:24 -06:00
Aidan Thompson a98d21f002 Added gradgradflag option to compute mliap 2020-07-07 20:43:40 -06:00
Aidan Thompson a7369e76cd Added gradgradflag option to compute mliap 2020-07-07 20:42:03 -06:00
Axel Kohlmeyer e459ee8a58
whitespace fixes 2020-07-07 20:25:59 -04:00
Steve Plimpton 6239a579e8 clarify units for energy terms with angles 2020-07-07 15:19:17 -06:00