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1346 Commits

Author SHA1 Message Date
wverestek 3bebf017c0
Rename log.22Apr20.tiny_nylon.unstabilized.g++.4 to log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.4 2020-04-25 15:05:32 +02:00
wverestek a6c3f2c0e3
Rename log.22Apr20.tiny_nylon.unstabilized.g++.1 to log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.1 2020-04-25 15:04:46 +02:00
Jacob Gissinger 643ef2e2bc return of the data file 2020-04-24 22:59:20 -06:00
wverestek 7a366de0a9
Delete log.22Apr20.tiny_nylon.unstabilized.g++ 2020-04-24 09:39:11 +02:00
wverestek 5a9cc9e380 updated log files 2020-04-24 09:35:32 +02:00
wverestek 1751a27ff6 removing example script from nylon melt and adding to tiny nylon 2020-04-22 14:07:11 +02:00
wverestek 0288bb4b6b small modification to fix bond/react to allow equal style variables as probability o 
On branch master
Your branch is up to date with 'origin/master'.

Changes to be committed:
	modified:   doc/src/fix_bond_react.rst
	new file:   examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability
	modified:   src/USER-REACTION/fix_bond_react.cpp
	modified:   src/USER-REACTION/fix_bond_react.h
 2020-04-22 13:27:10 +02:00
julient31 5eee4cb1ba C4 JT 041420 
- reran all SPIN examples
 2020-04-14 15:44:15 -06:00
Axel Kohlmeyer 41cfb3ae80
Merge branch 'master' into neel-rework 2020-04-14 05:57:08 -04:00
Christoph Junghans bb9ffe2edc simple.c: fix lammps include 2020-04-06 14:15:47 -06:00
Christoph Junghans ef0df90b48 Merge branch 'master' into cmake_clean_up 2020-03-31 14:42:28 -06:00
julient31 22aab4406e Commit3 033020 
- re-checked all validation problems, ready for PR
 2020-03-30 09:32:46 -06:00
julient31 961c554ed6 Merge branch 'clean-master2' of github.com:julient31/lammps into neel-rework 2020-03-30 09:01:30 -06:00
julient31 547d29d030 Commit2 JT 300320 
- regenerated all spin examples
 2020-03-30 08:55:54 -06:00
julient31 51e3f9dcda Commit JT 033020 
- modified all spin pairs (match nve)
- correct doc min_modify
- correct code max norm (square values)
- added draft nvt validation
 2020-03-30 08:09:11 -06:00
Christoph Junghans f30116311f cmake: add simpleC to CMakeLists.txt 2020-03-28 17:57:53 -06:00
Christoph Junghans 4aadb554a3 cmake: replace incl. dir hack by even better hack 2020-03-28 08:43:13 -06:00
Christoph Junghans b245872bae cmake: replace include dir hack by a different hack 2020-03-28 08:28:41 -06:00
Axel Kohlmeyer 5a88db838d
Merge pull request #1946 from yafshar/kim-property 
Add new kim_property command
 2020-03-27 20:58:52 -04:00
Yaser Afshar 24ed8749d2 a kim-property command example 2020-03-27 17:17:04 -05:00
Christoph Junghans 16ac65e8cf cmake: make mpi public again 2020-03-27 15:01:51 -06:00
Christoph Junghans 6f8915e0a5 cmake: updated COUPLE/simple cmake 2020-03-27 13:55:34 -06:00
Christoph Junghans e601fa4e8d cmake: add example CMakeLists.txt for xamples/COUPLE/simple 2020-03-26 08:42:00 -06:00
Steve Plimpton 8b0e5c66ea tweak the docs for the new fix numdiff command 2020-03-20 07:23:01 -06:00
Axel Kohlmeyer 17dd794514
Merge pull request #1891 from charlessievers/fix_numerical_differentiation 
New fix to compute properties by numerical differences
 2020-03-18 23:31:18 -04:00
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 ca1e1e2dff
Convert British spelling to American 2020-03-18 23:09:23 +09:00
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
Sievers a1188c035b Merge branch 'master' of https://github.com/charlessievers/lammps into fix_numerical_differentiation 2020-03-10 16:14:20 -06:00
Sievers 903e33d86e Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h 2020-03-09 10:33:04 -06:00
Axel Kohlmeyer a6086c279b
rename USER-MESO package to USER-MESODPD and update related files and folders 2020-03-09 09:48:49 -04:00
Jacob Gissinger 21f2ec3a25
Merge branch 'master' into bond/react-new-examples-and-package 2020-03-05 20:08:19 -07:00
Sievers 36ec95c2f5 fixed typo in numdiff example input 2020-03-05 09:55:25 -07:00
Sievers be138d368e Merge branch 'master' into fix_numerical_differentiation 2020-03-04 19:11:39 -07:00
Sievers 968f44601c Updated doc page with delta info and simplified example 2020-03-04 19:08:57 -07:00
julient31 a739b8c6b7 Commit JT 030320 
- modified fix/precession for correct mag energy calc.
- reran all benchmark / examples in serial for verif
- to do: rerun mpi examples, and clean code
 2020-03-03 07:32:13 -07:00
Steve Plimpton 0723bf3db7 setup issues with fix numdiff 2020-03-02 13:32:05 -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
Sievers 13bff07606 Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array 2020-02-25 15:32:37 -07:00
Axel Kohlmeyer e87b3a21c2
complete documentation for LAMMPS plugin coupling example 2020-02-25 14:10:55 -05:00
Axel Kohlmeyer 4180b4a7d6
add example to COUPLE folder demonstrating loading LAMMPS as a plugin. 2020-02-25 19:07:49 +01:00
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
Axel Kohlmeyer 4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check 2020-02-13 16:03:58 +01:00
Axel Kohlmeyer 21a80e9b50
fix typo 2020-01-31 15:57:52 -05:00
Axel Kohlmeyer 8fd2ab78f1
Merge branch 'master' into nwchem 
# Conflicts:
#	doc/src/Howto_client_server.rst
#	doc/src/server_md.txt
 2020-01-31 15:56:25 -05:00