7a366de0a9
Delete log.22Apr20.tiny_nylon.unstabilized.g++
2020-04-24 09:39:11 +02:00
5a9cc9e380
updated log files
2020-04-24 09:35:32 +02:00
1751a27ff6
removing example script from nylon melt and adding to tiny nylon
2020-04-22 14:07:11 +02:00
0288bb4b6b
small modification to fix bond/react to allow equal style variables as probability o
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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
b1bd0251a9
better example file
2020-04-20 18:32:44 +02:00
8fa2092580
example folder
2020-04-20 10:20:53 +02:00
946cb27267
ignore
2020-04-20 10:20:17 +02:00
0ea2eabbb2
start of clean up
2020-04-17 18:11:59 +02:00
5eee4cb1ba
C4 JT 041420
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- reran all SPIN examples
2020-04-14 15:44:15 -06:00
b8d6de2bdc
binary example
2020-04-14 21:21:22 +02:00
6cbd61d929
working with library interface
2020-04-14 21:11:32 +02:00
276608738c
working new version
2020-04-14 15:11:09 +02:00
41cfb3ae80
Merge branch 'master' into neel-rework
2020-04-14 05:57:08 -04:00
39799c62fc
update fork
2020-04-13 10:48:20 +02:00
9a2348ff15
InP example included
2020-04-09 01:18:34 -07:00
bb9ffe2edc
simple.c: fix lammps include
2020-04-06 14:15:47 -06:00
47709c4cad
Now using mix and match syntax
2020-04-05 00:21:31 -06:00
3329caa7f1
First pass at general ML pair style
2020-04-01 18:07:33 -06:00
ef0df90b48
Merge branch 'master' into cmake_clean_up
2020-03-31 14:42:28 -06:00
22aab4406e
Commit3 033020
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- re-checked all validation problems, ready for PR
2020-03-30 09:32:46 -06:00
961c554ed6
Merge branch 'clean-master2' of github.com:julient31/lammps into neel-rework
2020-03-30 09:01:30 -06:00
547d29d030
Commit2 JT 300320
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- regenerated all spin examples
2020-03-30 08:55:54 -06:00
51e3f9dcda
Commit JT 033020
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- 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
f30116311f
cmake: add simpleC to CMakeLists.txt
2020-03-28 17:57:53 -06:00
4aadb554a3
cmake: replace incl. dir hack by even better hack
2020-03-28 08:43:13 -06:00
b245872bae
cmake: replace include dir hack by a different hack
2020-03-28 08:28:41 -06:00
5a88db838d
Merge pull request #1946 from yafshar/kim-property
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Add new kim_property command
2020-03-27 20:58:52 -04:00
24ed8749d2
a kim-property command example
2020-03-27 17:17:04 -05:00
16ac65e8cf
cmake: make mpi public again
2020-03-27 15:01:51 -06:00
6f8915e0a5
cmake: updated COUPLE/simple cmake
2020-03-27 13:55:34 -06:00
e601fa4e8d
cmake: add example CMakeLists.txt for xamples/COUPLE/simple
2020-03-26 08:42:00 -06:00
9c51bb6cb3
Merge pull request #4 from lammps/master
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update
2020-03-25 21:25:33 -04:00
fa4ef70829
code issues
2020-03-25 20:18:07 -04:00
a8fc2005d4
Merge branch 'master' into feature-cnt
2020-03-20 14:35:57 -04:00
53ccc4c607
fix code related issues
2020-03-20 14:21:24 -04:00
8b0e5c66ea
tweak the docs for the new fix numdiff command
2020-03-20 07:23:01 -06:00
17dd794514
Merge pull request #1891 from charlessievers/fix_numerical_differentiation
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New fix to compute properties by numerical differences
2020-03-18 23:31:18 -04:00
164bf1b60e
Merge pull request #1883 from evoyiatzis/master
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Coulomb pair style with smeared out charges (coul/slater)
2020-03-18 20:52:47 -04:00
ca1e1e2dff
Convert British spelling to American
2020-03-18 23:09:23 +09:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
8af9d40392
Update DOI resolver
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https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
2020-03-12 16:53:24 +09:00
a1188c035b
Merge branch 'master' of https://github.com/charlessievers/lammps into fix_numerical_differentiation
2020-03-10 16:14:20 -06:00
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
a6086c279b
rename USER-MESO package to USER-MESODPD and update related files and folders
2020-03-09 09:48:49 -04:00
bdbbe00ec7
Merge branch 'master' into feature-cnt
2020-03-06 18:41:38 -05:00
21f2ec3a25
Merge branch 'master' into bond/react-new-examples-and-package
2020-03-05 20:08:19 -07:00
36ec95c2f5
fixed typo in numdiff example input
2020-03-05 09:55:25 -07:00
be138d368e
Merge branch 'master' into fix_numerical_differentiation
2020-03-04 19:11:39 -07:00
968f44601c
Updated doc page with delta info and simplified example
2020-03-04 19:08:57 -07:00
a739b8c6b7
Commit JT 030320
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- 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
