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157 Commits

Author SHA1 Message Date
Axel Kohlmeyer 164bf1b60e
Merge pull request #1883 from evoyiatzis/master 
Coulomb pair style with smeared out charges (coul/slater)
 2020-03-18 20:52:47 -04:00
Eisuke Kawashima 649a8cc01a
Fix typo 2020-03-14 13:57:48 +09:00
Eisuke Kawashima 8af9d40392
Update DOI resolver 
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
 2020-03-12 16:53:24 +09:00
Jacob Gissinger 21f2ec3a25
Merge branch 'master' into bond/react-new-examples-and-package 2020-03-05 20:08:19 -07:00
Axel Kohlmeyer 6e7e365981
Merge pull request #1888 from lammps/release-preparation 
Documentation and Build script and Info updates for stable release
 2020-02-27 13:23:08 -05:00
Evangelos Voyiatzis d89db2ac2a
files generated by the in.slater example script 2020-02-27 16:03:07 +01:00
Evangelos Voyiatzis 7849de15b0
Create in.slater 2020-02-27 16:01:38 +01:00
Axel Kohlmeyer 275626a1de
re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only 2020-02-26 13:57:11 -05:00
Axel Kohlmeyer 02e287bf51
convert pair styles dpd to exp6 2020-02-24 15:41:16 -05:00
jrgissing ec887b37da Merge branch 'master' of https://github.com/lammps/lammps into bond/react-new-examples-and-package 2020-02-17 21:34:20 -07:00
Pierre de Buyl 8ed271f16f change mode of propel/self to quat instead of quaternion 2020-01-20 17:41:20 +01:00
Pierre de Buyl af1e797271 fix mass and nve/asphere 
1. Set mass to 1. The radius is 1/2, so the density must be
   1/(4/3 pi 1/2^3)
2. Use nve/asphere instead of nve. Else, the particle's orientation are
   not integrated.
 2020-01-20 12:48:26 +01:00
Axel Kohlmeyer 5e740c9cc5
documentation and examples cleanup for fix propel/self 
- rename example folder
- remove .txt format docs
- remove obsolete fix active sources
- update readme in src/USER-MISC
- replace non-ASCII characters and fix spelling issues
 2020-01-19 13:29:52 -05:00
Axel Kohlmeyer d739e017ad
tweak examples to be shorter/faster 2020-01-19 12:22:22 -05:00
Pierre de Buyl 4c8a857960 Merge branch 'master' into fix-active-rebase-5 2020-01-17 22:11:55 +01:00
Axel Kohlmeyer f1c79fb914
Merge pull request #1096 from ProfessorMiller/master 
Changes to the NH fix enabling Cauchy stress control (Cauhchystat) du…
 2020-01-15 17:35:03 -05:00
Philipp Kloza cb20d73a82 consistent name for pot file, symbolic link in examples 2020-01-15 20:45:13 +00:00
Axel Kohlmeyer 48cdd6c2fb
refactor mesocnt example to be better suited for testing and add logs 2020-01-15 14:23:19 -05:00
Axel Kohlmeyer 2f1e3d8490
Merge branch 'master' into ph-cntmeso 
# Conflicts:
#	doc/src/pairs.txt
 2020-01-15 11:45:14 -05:00
cdt1802 331fff0613 moved files to USER-MISC, added README entry, added examples 2020-01-15 12:07:26 +00:00
Axel Kohlmeyer ebdc4b1ce3
rework npt/cauchy example to use bundled potential, run shorter and move to proper folder 2020-01-12 14:46:55 -05:00
Stefan Paquay 60c0270375 Added option to impose fix propel/self only to specific types 2020-01-10 11:32:03 +01:00
Stefan Paquay 6240a7e278 Fixed example 3d_quaternion 2020-01-10 11:32:00 +01:00
Stefan Paquay f7bbc81d9b Added angular momentum thermostatting to 3d quaternion example. 2020-01-10 11:32:00 +01:00
Stefan Paquay 3144b91fb3 Some code clean-up, added safety check in post_force_velocity. 2020-01-10 11:31:58 +01:00
Stefan Paquay 074dfd8651 Commit before merging latest changes in master. 2020-01-10 11:31:57 +01:00
Stefan Paquay 3d813fec6b Slightly modified example. 2020-01-10 11:31:19 +01:00
Stefan Paquay c93ca5b4a4 Added a fix to add active force to particles. 2020-01-10 11:31:16 +01:00
jrgissing 1dc8d4acaa bond/react: repackage examples 2020-01-01 12:58:10 -05:00
jrgissing 293e5c3242 bond/react: tiny polystyrene example 2019-12-31 19:35:42 -05:00
jrgissing 895c6be182 bond/react: tiny epoxy example 2019-12-31 19:32:28 -05:00
tanmoy.7989 8c113f5fdb added LD potential and wrote html-style doc 2019-09-09 01:51:04 -07:00
Axel Kohlmeyer 6b1df07298
compute HMA style name should be lowercase 2019-08-20 19:24:22 -04:00
Stan Moore 9a849a4d4f
Merge branch 'master' into master 2019-08-19 15:55:39 -06:00
Axel Kohlmeyer 5fd323fe32
simplify example folder for ilp/graphene/hbn potential 
- flatten directory structure
- remove CPU time and reduce excess precision from output
- delete redundant and unused files
- regenerate reference outputs
 2019-08-01 14:24:47 -04:00
Axel Kohlmeyer fa6a990536
reduce output precision to default and don't output per-step cpu time 2019-08-01 13:31:52 -04:00
oywg11 76bac4cedc Fix communication bug of ILP 2019-08-01 16:39:42 +03:00
oywg11 8f5cd8661f Fix communication bug of ILP 2019-08-01 16:38:19 +03:00
Axel Kohlmeyer 88523fdd6e
Merge pull request #1529 from rupertnash/compute_momentum 
add compute momentum command
 2019-07-29 22:51:29 -04:00
Rupert Nash 32728375b9 add test script for compute momentum 2019-07-01 13:39:32 +01:00
jrgissing af8103433c add stabilized vs unstabilized examples 2019-06-30 22:13:12 -06:00
Andrew Schultz 87e6fda820 Merge remote-tracking branch 'upstream/master' 2019-06-19 18:52:47 -04:00
Andrew Schultz 395a9d3739 Fold hma compute into USER-MISC 2019-06-19 16:12:15 -04:00
Axel Kohlmeyer e9666f585f
update log files for kolmogorov/crespi/full potential 2019-06-17 15:46:54 -04:00
Axel Kohlmeyer 92615bda3a
update kolmogorov/crespi/full example input for recent change in REBO 2019-06-17 07:38:11 -04:00
Axel Kohlmeyer 2f580380a4
adjust drip potential example for new requirements for pair style rebo. recreate log files 2019-05-09 12:29:38 -04:00
Axel Kohlmeyer 47cf17e5c8
Merge branch 'master' into pair_drip 2019-05-09 12:19:41 -04:00
Mingjian Wen db54b03751 Force line length to 80 2019-05-04 22:55:22 -05:00
Mingjian Wen 24e41bc085 Update doc and examples due to the change of parameters 2019-05-04 22:24:05 -05:00
Axel Kohlmeyer fd3eade6d2
update reference date and examples for changes in REBO 2019-05-04 20:42:36 -04:00