7cc62f4234
minor updates on examples/SPIN
2018-04-26 14:58:43 -06:00
01f378d265
minor updates on examples/SPIN
2018-04-26 14:58:43 -06:00
ab200cff06
- linked list in the integration algorithm
...
- new version of the coord2sector function
- possible to read_data a spin .data file
2018-04-26 14:58:43 -06:00
5fe0b0a2cc
Delete in.cobalt_dev
2018-04-26 14:58:42 -06:00
6df54ac3ec
Delete in.cobalt_SD
2018-04-26 14:58:42 -06:00
1e9d91bd8f
Delete in.co_magnetomech
2018-04-26 14:58:42 -06:00
749336ae1f
Delete in.kagome
2018-04-26 14:58:42 -06:00
148d26d943
Delete in.cobalt
2018-04-26 14:58:42 -06:00
2bfd30f7d7
Delete in.BFO
2018-04-26 14:58:42 -06:00
f4bb33de4b
Memory corrections
2018-04-26 14:58:42 -06:00
49f0a7a89a
New MPI algorithm (still to be checked)
2018-04-26 14:58:42 -06:00
f1182df776
Commit MPI algorithm
2018-04-26 14:58:42 -06:00
1828274a99
new vmd shell to prepare vmd runs
2018-04-26 14:58:42 -06:00
813343928a
moving files into proper directories
2018-04-26 14:58:42 -06:00
f5ff30df83
Changes for coupling magnetomech:
...
- hybrid_overlay friend with fix_nve_spin
- modif of the allocation of pair classes in fix_nve_spin
- modif input file for hybrid/overlay eam - spin/pair
- new file for cobalt eam potentials
2018-04-26 14:58:41 -06:00
45ea7b3cc7
First version of the spin tutorial (2)
...
Examples (example/SPIN), for BFO and Co
2018-04-26 14:58:41 -06:00
c5e884fb41
USER-BOCS
2018-04-26 09:34:47 -04:00
4fa95de91c
update logfiles for gcmc example inputs
2018-04-04 12:33:48 -04:00
24e0ca5377
avoid warning about group all
2018-04-04 12:28:20 -04:00
d1356c1d76
Made ndof dynamic for temperature fixes and computes
2018-04-03 15:07:04 -06:00
5a341bee09
minor cleanup in docs and updated log files for kolmogorov/crespi/full
2018-03-23 06:42:04 -04:00
c398eb6b57
update kolmogorov-crespi examples
2018-03-22 19:42:07 -04:00
8de7c449fc
refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples.
2018-03-22 19:31:41 -04:00
6415befb5b
Add more examples
2018-03-14 16:30:54 +02:00
bbb2a6d641
Finally updated the github tutorial
2018-03-13 17:43:25 +02:00
fcfbdb13ab
provide new reference outputs for various reaxff examples
2018-03-08 18:10:28 -05:00
52446eed6d
make fix bond/react example inputs more similar to other input examples in LAMMPS
2018-03-03 19:34:31 -05:00
3b90f60064
Merge pull request #3 from lammps/master
...
rebase
2018-02-24 23:49:27 -07:00
7d1de34533
gatherv fix, doc updates
2018-02-24 22:49:28 -07:00
3787b89447
re-add compressed data file (was hidden by .gitignore)
2018-02-22 02:31:25 -05:00
aa1503b7e0
Merge pull request #800 from athomps/fix_gcmc_segfault_fix
...
Added warning to discourage use of group all and fixed some segfault …
2018-02-21 09:50:22 -07:00
daae906162
move fix bond/react examples and compress large data file
2018-02-21 10:30:35 +01:00
c399b75dec
2nd try on LATTE error returns, plus a couple minor doc edits
2018-02-20 12:52:12 -07:00
a04a975d3a
add large nylon example for parallel validation, reformat doc page
2018-02-11 17:35:47 -07:00
a6eb521468
strip off unwanted ^M characters
2018-02-09 17:32:32 +01:00
996c62f4e0
fix bond/react: generalized classical chemical reactions
2018-02-07 21:58:05 -07:00
1d403b2aa3
Added warning to discourage use of group all and fixed some segfault cases
2018-02-05 13:29:14 -07:00
3e0cb9b463
rename examples to match usual naming conventions and add reference output.
2018-02-01 18:56:10 +01:00
f7e2bf239f
Added MOF-FF src, doc and example files
2018-01-21 11:40:48 +01:00
bf48f3e240
Merge pull request #758 from mkanski/ci-ReaxFF
...
Modification of ReaxFF
2018-01-16 13:04:20 -07:00
21ff4407ab
update of COUPLE/simple examples
2018-01-16 10:48:38 -07:00
b374813104
Add reax example
2018-01-16 08:50:30 -07:00
e26c170679
Added example and tabulated close-range correction
2018-01-09 15:08:08 +01:00
1bd9e175e9
Merge pull request #749 from akohlmey/collected-bugfixes-and-updates
...
Collected bugfixes and updates for the next patch release
2018-01-08 09:20:18 -07:00
46217db8a5
make python functions examples more complete by adding exception handling and initializing variables
2018-01-06 12:56:42 -05:00
2a131d1416
Merge remote-tracking branch 'upstream/master' into fix_python_move
2017-12-15 13:56:54 -05:00
bcc5f49d0b
Rename fix python to fix python/invoke
2017-12-15 13:53:04 -05:00
950bfb84a9
Clean up after renaming back to fix python/move
2017-12-15 13:27:27 -05:00
4d725c3153
Revert "Rename fix python/move to move/python"
...
This reverts commit 4d915dba08
2017-12-15 13:17:12 -05:00
73d509f339
Merge pull request #735 from jaapkroe/extep
...
Add ExTeP pair style
2017-12-07 08:22:34 -07:00
