|
|
7fed6c7e4c
|
Merge pull request #634 from craabreu/master
Computation of forces/torques on rigid bodies moved to post_force
|
2018-05-07 14:39:10 -06:00 |
|
|
|
d203118286
|
update rigid body reference outputs. add bodyforces early examples
|
2018-05-07 14:19:50 -04:00 |
|
|
|
a7c9418629
|
Merge pull request #890 from jrgissing/bond_react_final_touches
bond/react final touches
|
2018-05-07 10:37:47 -06:00 |
|
|
|
9d9d7cb9ed
|
update example log files
|
2018-05-06 11:10:40 -04:00 |
|
|
|
916ed71760
|
fix bond/react final touches
|
2018-05-06 00:34:03 -06:00 |
|
|
|
f9f8e2bdbe
|
update USER-BOCS example to match LAMMPS style and include reference logs
|
2018-05-05 11:43:05 -04:00 |
|
|
|
735bceb468
|
Merge branch 'master' into USER-BOCS
|
2018-05-05 10:21:21 -04:00 |
|
|
|
81293b0fda
|
changes to integrate USER-BOCS into LAMMPS and to closer follow the LAMMPS programming/documentation style
|
2018-05-05 10:21:11 -04:00 |
|
|
|
c9d41178d8
|
update logfiles and adjust some example inputs to be consistent
|
2018-05-03 23:37:01 -04:00 |
|
|
|
eeee2d3026
|
Merge pull request #803 from jrgissing/fix_bond_react
Fix bond react
|
2018-05-03 14:16:46 -06:00 |
|
|
|
53cc609c4c
|
make filenames comply with LAMMPS conventions and add reference log files
|
2018-05-03 16:03:37 -04:00 |
|
|
|
b5b70b429f
|
update log files for SNAP package examples to reflect current state of keywords.
|
2018-05-03 13:00:24 -04:00 |
|
|
|
ed3f8d4b3f
|
Update methanol.lmp
|
2018-05-02 11:28:44 -04:00 |
|
|
|
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 |
|
|
|
4d915dba08
|
Rename fix python/move to move/python
|
2017-12-05 23:42:57 -05:00 |
|
|
|
f8891a4451
|
Rename fix python/integrate to python/move
This is to avoid confusion to what LAMMPS considers to be an
integrator like Verlet and RESPA.
|
2017-12-02 01:04:46 -05:00 |
|
|
|
51688b2504
|
Improve performance of Python integrator (NVE_Opt version)
Removing the loop over atoms by using NumPy array indexing allows to recover
performance close to that of plain fix nve.
|
2017-12-02 00:40:21 -05:00 |
|
