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
95d3b9e708
Change BPFile to BP4 in adios config so that streaming through files is enabled
2020-01-20 14:35:51 -05:00
8ed271f16f
change mode of propel/self to quat instead of quaternion
2020-01-20 17:41:20 +01:00
50062d6a44
Added rerun example for ADIOS dump/read_dump to examples/USER/adios/rerun.
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Moved the balance example under examples/USER/adios/balance
2020-01-20 11:23:18 -05:00
fdd330256c
update adios example input file to show more read_dump options
2020-01-20 09:23:35 -05:00
580909fd47
Implement read_dump with format 'adios'. It modifies read_dump.cpp to support reading from one dataset by all processes.
2020-01-20 09:20:42 -05:00
af1e797271
fix mass and nve/asphere
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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
5e740c9cc5
documentation and examples cleanup for fix propel/self
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- 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
d739e017ad
tweak examples to be shorter/faster
2020-01-19 12:22:22 -05:00
4c8a857960
Merge branch 'master' into fix-active-rebase-5
2020-01-17 22:11:55 +01:00
f1c79fb914
Merge pull request #1096 from ProfessorMiller/master
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Changes to the NH fix enabling Cauchy stress control (Cauhchystat) du…
2020-01-15 17:35:03 -05:00
cb20d73a82
consistent name for pot file, symbolic link in examples
2020-01-15 20:45:13 +00:00
48cdd6c2fb
refactor mesocnt example to be better suited for testing and add logs
2020-01-15 14:23:19 -05:00
2f1e3d8490
Merge branch 'master' into ph-cntmeso
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# Conflicts:
# doc/src/pairs.txt
2020-01-15 11:45:14 -05:00
331fff0613
moved files to USER-MISC, added README entry, added examples
2020-01-15 12:07:26 +00:00
ceeae57172
enhanced stochastic wall example
2020-01-14 13:20:35 -07:00
b9c6e0f700
Merge pull request #1691 from toquydong/stochasticwall
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Implementation of statistical gas wall boundary conditions
2020-01-14 14:11:16 -05:00
531946a35f
updated hyper examples
2020-01-14 11:14:48 -07:00
00ffa5cc10
Create in.shearflow
2020-01-14 18:58:38 +01:00
99dc283f82
Merge branch 'master' into message-iterate
2020-01-13 09:30:51 -07:00
ebdc4b1ce3
rework npt/cauchy example to use bundled potential, run shorter and move to proper folder
2020-01-12 14:46:55 -05:00
107c5bbced
Merge branch 'master' into cauchystat and resolve conflicts
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# Conflicts:
# cmake/CMakeLists.txt
# doc/src/Commands_fix.txt
# doc/src/Packages_details.txt
# doc/src/Packages_user.txt
# doc/src/fix_nh.txt
# doc/src/fixes.txt
# doc/src/lammps.book
# src/Makefile
2020-01-12 13:58:41 -05:00
587fc9d962
Merge pull request #1828 from lammps/post-patch-tweaks
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minor omissions in recent patch release
2020-01-11 21:00:09 -05:00
67b9fd10cc
rename output files to correctly match the used version
2020-01-11 16:12:58 -05:00
d5192c1043
added an example for recalculating the RDF at a longer cutoff via rerun
2020-01-10 14:37:45 -07:00
6e3559a6e7
added rerun example dir
2020-01-10 14:09:38 -07:00
60c0270375
Added option to impose fix propel/self only to specific types
2020-01-10 11:32:03 +01:00
6240a7e278
Fixed example 3d_quaternion
2020-01-10 11:32:00 +01:00
f7bbc81d9b
Added angular momentum thermostatting to 3d quaternion example.
2020-01-10 11:32:00 +01:00
