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
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
93be2d264e
Detect correct integer type in lammps python interface
2017-12-02 00:39:15 -05:00
b9fd1156b2
Completed first version of fix python/integrate
...
This includes an example of how to implement fix NVE in Python.
The library interface was extended to provide direct access to atom data using
numpy arrays. No data copies are made and numpy operations directly manipulate
memory of the native code.
To keep this numpy dependency optional, all functions are wrapped into the
lammps.numpy sub-object which is only loaded when accessed.
2017-12-02 00:39:15 -05:00
5647522906
various small cosmetic adjustments to increase conformance with LAMMPS programming conventions
2017-11-28 12:34:23 -05:00
e4b14213b4
delete old log files. new log files are approved by @athomps
2017-11-28 11:35:49 -05:00
5770a20e2c
added ExTeP to USER-MISC
2017-11-27 21:16:51 +01:00
adbc75cae6
add alternate log files with the latest version of LAMMPS
2017-11-13 11:52:01 -05:00
