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
a6086c279b
rename USER-MESO package to USER-MESODPD and update related files and folders
2020-03-09 09:48:49 -04:00
21f2ec3a25
Merge branch 'master' into bond/react-new-examples-and-package
2020-03-05 20:08:19 -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
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
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
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
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
3144b91fb3
Some code clean-up, added safety check in post_force_velocity.
2020-01-10 11:31:58 +01:00
074dfd8651
Commit before merging latest changes in master.
2020-01-10 11:31:57 +01:00
3d813fec6b
Slightly modified example.
2020-01-10 11:31:19 +01:00
c93ca5b4a4
Added a fix to add active force to particles.
2020-01-10 11:31:16 +01:00
c3922c7e35
rename package USER-REACTION
2020-01-09 20:07:41 -07:00
1dc8d4acaa
bond/react: repackage examples
2020-01-01 12:58:10 -05:00
293e5c3242
bond/react: tiny polystyrene example
2019-12-31 19:35:42 -05:00
895c6be182
bond/react: tiny epoxy example
2019-12-31 19:32:28 -05:00
f4491011d0
Modified README
2019-11-15 18:54:37 +00:00
f96520ffc6
Added unique base pairing
2019-11-15 17:49:17 +00:00
1df3a71734
Updated documentation
2019-11-15 15:35:19 +00:00
84165da4e7
Deleted old log files
2019-10-17 19:34:04 +01:00
5652154b3c
Added log files
2019-10-17 18:37:55 +01:00
b29a962032
Corrected r_stk_high coefficient
2019-10-17 16:16:28 +01:00
8c4798b692
added dynamical matrix python script
2019-09-26 12:39:55 -07:00
