lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity
14,333 Commits 9 Branches 202 Tags 1.2 GiB
Commit Graph

774 Commits

Author SHA1 Message Date
Michael DeLyser ed3f8d4b3f
Update methanol.lmp 2018-05-02 11:28:44 -04:00
MICHAEL ROBERT DELYSER c5e884fb41 USER-BOCS 2018-04-26 09:34:47 -04:00
Axel Kohlmeyer 4fa95de91c update logfiles for gcmc example inputs 2018-04-04 12:33:48 -04:00
Axel Kohlmeyer 24e0ca5377 avoid warning about group all 2018-04-04 12:28:20 -04:00
Aidan Thompson d1356c1d76 Made ndof dynamic for temperature fixes and computes 2018-04-03 15:07:04 -06:00
Axel Kohlmeyer 5a341bee09 minor cleanup in docs and updated log files for kolmogorov/crespi/full 2018-03-23 06:42:04 -04:00
Axel Kohlmeyer c398eb6b57 update kolmogorov-crespi examples 2018-03-22 19:42:07 -04:00
Axel Kohlmeyer 8de7c449fc refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples. 2018-03-22 19:31:41 -04:00
oywg11 6415befb5b Add more examples 2018-03-14 16:30:54 +02:00
oywg11 bbb2a6d641 Finally updated the github tutorial 2018-03-13 17:43:25 +02:00
Axel Kohlmeyer fcfbdb13ab provide new reference outputs for various reaxff examples 2018-03-08 18:10:28 -05:00
Steve Plimpton 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
Steven J. Plimpton c399b75dec 2nd try on LATTE error returns, plus a couple minor doc edits 2018-02-20 12:52:12 -07:00
Axel Kohlmeyer a6eb521468 strip off unwanted ^M characters 2018-02-09 17:32:32 +01:00
Aidan Thompson 1d403b2aa3 Added warning to discourage use of group all and fixed some segfault cases 2018-02-05 13:29:14 -07:00
Axel Kohlmeyer 3e0cb9b463 rename examples to match usual naming conventions and add reference output. 2018-02-01 18:56:10 +01:00
Hendrik Heenen f7e2bf239f Added MOF-FF src, doc and example files 2018-01-21 11:40:48 +01:00
Steve Plimpton bf48f3e240
Merge pull request #758 from mkanski/ci-ReaxFF 
Modification of ReaxFF
 2018-01-16 13:04:20 -07:00
Steven J Plimpton 21ff4407ab update of COUPLE/simple examples 2018-01-16 10:48:38 -07:00
Stan Moore b374813104 Add reax example 2018-01-16 08:50:30 -07:00
mkanski e26c170679 Added example and tabulated close-range correction 2018-01-09 15:08:08 +01:00
Steve Plimpton 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
Axel Kohlmeyer 46217db8a5 make python functions examples more complete by adding exception handling and initializing variables 2018-01-06 12:56:42 -05:00
Richard Berger 2a131d1416 Merge remote-tracking branch 'upstream/master' into fix_python_move 2017-12-15 13:56:54 -05:00
Richard Berger bcc5f49d0b Rename fix python to fix python/invoke 2017-12-15 13:53:04 -05:00
Richard Berger 950bfb84a9 Clean up after renaming back to fix python/move 2017-12-15 13:27:27 -05:00
Richard Berger 4d725c3153 Revert "Rename fix python/move to move/python" 
This reverts commit 4d915dba08.
 2017-12-15 13:17:12 -05:00
Steve Plimpton 73d509f339
Merge pull request #735 from jaapkroe/extep 
Add ExTeP pair style
 2017-12-07 08:22:34 -07:00
Richard Berger 4d915dba08 Rename fix python/move to move/python 2017-12-05 23:42:57 -05:00
Richard Berger 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
Giacomo Fiorin 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
Richard Berger 93be2d264e Detect correct integer type in lammps python interface 2017-12-02 00:39:15 -05:00
Richard Berger 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
Axel Kohlmeyer 5647522906 various small cosmetic adjustments to increase conformance with LAMMPS programming conventions 2017-11-28 12:34:23 -05:00
Axel Kohlmeyer e4b14213b4 delete old log files. new log files are approved by @athomps 2017-11-28 11:35:49 -05:00
Jaap Kroes 5770a20e2c added ExTeP to USER-MISC 2017-11-27 21:16:51 +01:00
Axel Kohlmeyer adbc75cae6 add alternate log files with the latest version of LAMMPS 2017-11-13 11:52:01 -05:00
Steve Plimpton dde94c28a7 new example scripts for fix gcmc 2017-11-13 09:07:25 -07:00
Steve Plimpton 998aedc6c1 Merge pull request #670 from vishalkenchan/pair_style/coul_wolf_cs 
add coul/wolf/cs and born/coul/wolf/cs pair styles for CORESHELL package
 2017-10-20 16:09:33 -06:00
Steve Plimpton aaf5e87c84 Merge pull request #703 from akohlmey/custom-rigid-body-generation 
Allow rigid body generation from custom properties
 2017-10-20 14:08:15 -06:00
Axel Kohlmeyer ac6434e496 add input examples for custom rigid body definition 2017-10-20 13:54:45 -04:00
vishalkenchan e284545c5b added some documentation and reference example 2017-10-20 12:03:22 +02:00
Steve Plimpton 281b1dc375 small updates to recently added docs and rename of an example dir 2017-10-18 14:56:47 -06:00
Steve Plimpton e93f8f8889 Merge pull request #671 from danicholson/user-uef 
USER-UEF package for extensional flow
 2017-10-18 13:38:56 -06:00
Ulf R. Pedersen 957263431a Ensure consistency with documentation 2017-10-04 09:38:43 +02:00
Axel Kohlmeyer f07719e924 make fix rhok examples more consistent with LAMMPS conventions: 
- move example folder to examples/USER/misc/
- comment out writing of trajectory files
- reduce run length (for easier testing for regressions)
- record example outputs for 1 and 4 MPI processes
- rename readme.md to README.md for visibility
 2017-10-03 10:08:38 -04:00
Ulf R. Pedersen 5f527091b8 Update readme.md 2017-10-03 12:02:01 +02:00
Ulf R. Pedersen 30aaa7e47b Update readme.md 2017-10-03 12:00:43 +02:00
Ulf R. Pedersen 74dcf0bf9b Update readme.md 2017-10-03 11:54:46 +02:00
Ulf R. Pedersen e9b07a7a10 Update readme.md 2017-10-03 11:52:48 +02:00