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
0723bf3db7
setup issues with fix numdiff
2020-03-02 13:32:05 -07:00
6e7e365981
Merge pull request #1888 from lammps/release-preparation
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Documentation and Build script and Info updates for stable release
2020-02-27 13:23:08 -05:00
d89db2ac2a
files generated by the in.slater example script
2020-02-27 16:03:07 +01:00
7849de15b0
Create in.slater
2020-02-27 16:01:38 +01:00
275626a1de
re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only
2020-02-26 13:57:11 -05:00
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
e87b3a21c2
complete documentation for LAMMPS plugin coupling example
2020-02-25 14:10:55 -05:00
4180b4a7d6
add example to COUPLE folder demonstrating loading LAMMPS as a plugin.
2020-02-25 19:07:49 +01:00
02e287bf51
convert pair styles dpd to exp6
2020-02-24 15:41:16 -05:00
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
4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check
2020-02-13 16:03:58 +01:00
0204bf286b
CNT package
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The tubular potential model (TPM) force field for Carbon Nanotubes (CNTs) package.
2020-02-06 16:50:38 -05:00
21a80e9b50
fix typo
2020-01-31 15:57:52 -05:00
8fd2ab78f1
Merge branch 'master' into nwchem
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# Conflicts:
# doc/src/Howto_client_server.rst
# doc/src/server_md.txt
2020-01-31 15:56:25 -05:00
bc3807aa4b
Fix sign of forces in AO mode, update h2o examples
2020-01-31 00:42:00 -06:00
f872d374a0
Merge branch 'adaptglok' of github.com:jguenole/lammps into adaptglok
2020-01-30 17:00:10 -05:00
60b9627657
one missing example
2020-01-29 17:48:58 +01:00
c855bbb6bf
Merge branch 'master' into adaptglok
2020-01-29 11:42:25 -05:00
6bd23f4909
New example folder for fire
2020-01-29 17:31:20 +01:00
795a872bf3
Merge pull request #1847 from pdebuyl/fix-active
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Add fix propel/self
2020-01-20 16:57:04 -05:00
41cfb91d7d
Reformat README and mention about the timeout option
2020-01-20 15:55:31 -05:00
44a814ec1d
Added 'timeout <value>' option to the adios reader, so that a rerun can concurrently run with the first simulation
2020-01-20 15:52:21 -05:00
