8d5452d653
must use fabs() instead of abs() on floating point values. update cauchystat example logs
2020-06-13 01:39:55 -04:00
ecc142229d
update outputs again
2020-06-09 15:09:45 -04:00
999ed36e6a
update log files for new version
2020-06-09 15:04:53 -04:00
7088746e36
update logs
2020-06-06 11:59:38 -04:00
d343d2beb1
whitespace and output fixes.
2020-06-06 11:10:32 -04:00
8bfabcab56
update fix orient/eco example to be aligned with LAMMPS conventions
2020-06-06 10:36:35 -04:00
cbd4f59d45
updates "add eco df"
...
We think we followed all your requests/advice/suggestions (thanks!). We were unable to compile the current master (!) on Ubuntu and MacOS unless we added -std=c++11 to the Makefile(s) compiler flags. Note that this is NOT related to this pull request / the ECO Force. With this compiler flag, the current master works well with the fix_orient_eco (now renamed). The fix has been moved to USER-MISC (but we hope to get it to MISC later). We can't "make style_check ", but we have added our command to commands_fix.rst. We don't know GitHub well enough, so we don't know how to make sure that the PR #2122 was already included in the master, which we downloaded today.
2020-06-05 14:57:59 +02:00
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
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
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
8ed271f16f
change mode of propel/self to quat instead of quaternion
2020-01-20 17:41:20 +01:00
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
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
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
8c113f5fdb
added LD potential and wrote html-style doc
2019-09-09 01:51:04 -07:00
6b1df07298
compute HMA style name should be lowercase
2019-08-20 19:24:22 -04:00
9a849a4d4f
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
5fd323fe32
simplify example folder for ilp/graphene/hbn potential
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- flatten directory structure
- remove CPU time and reduce excess precision from output
- delete redundant and unused files
- regenerate reference outputs
2019-08-01 14:24:47 -04:00
fa6a990536
reduce output precision to default and don't output per-step cpu time
2019-08-01 13:31:52 -04:00
76bac4cedc
Fix communication bug of ILP
2019-08-01 16:39:42 +03:00
8f5cd8661f
Fix communication bug of ILP
2019-08-01 16:38:19 +03:00
88523fdd6e
Merge pull request #1529 from rupertnash/compute_momentum
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add compute momentum command
2019-07-29 22:51:29 -04:00
32728375b9
add test script for compute momentum
2019-07-01 13:39:32 +01:00
af8103433c
add stabilized vs unstabilized examples
2019-06-30 22:13:12 -06:00
87e6fda820
Merge remote-tracking branch 'upstream/master'
2019-06-19 18:52:47 -04:00
395a9d3739
Fold hma compute into USER-MISC
2019-06-19 16:12:15 -04:00
