jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
17,034 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

1047 Commits

Author SHA1 Message Date
julient31 70c816aa02 Commit JT 041019 
- corrected setforce/spin
- added an example
- added the documentation (in setforce)
- updated the Howto_spin documentation
 2019-04-10 13:18:33 -06:00
Risto Toijala 619c2322e5 Merge remote-tracking branch 'upstream/master' into fix-elstop 2019-04-04 10:03:36 +03:00
Risto Toijala 0d78c7b43d fix elstop: Rename to fix electron/stopping 2019-04-04 09:57:15 +03:00
Axel Kohlmeyer 778537e734
update micelle example for improved reproducibility 2019-04-02 22:32:15 -04:00
Axel Kohlmeyer 2ad9355140
Merge pull request #1383 from akohlmey/final-changes-for-patch 
Several small changes and tweaks for patch release
 2019-03-27 17:00:56 -04:00
Axel Kohlmeyer c4fd658e9d
rename micelle-rigid to micelle.rigid 2019-03-27 11:07:14 -04:00
Axel Kohlmeyer 1926c95625
correct micelle data file without overwriting the molecule ids 2019-03-26 19:08:58 -04:00
Axel Kohlmeyer dbd458e9e3
update micelle example with corrected data file and rigid body input 2019-03-26 16:35:35 -04:00
Axel Kohlmeyer 5a6a8a9e57
Merge pull request #1379 from lammps/hyper 
Hyper-dynamics update
 2019-03-26 16:30:37 -04:00
Risto Toijala 8c99752cec Add fix elstop to USER-MISC 
Implements inelastic energy loss for fast particles in solids.
 2019-03-26 10:08:20 +02:00
julient31 81a4d293db Commit4 JT 032519 
- corrected documentation (errors in min_spin.txt and
min_modify.txt)
- changed the code accordingly
 2019-03-25 15:43:58 -06:00
julient31 30be5e94d9 Commit3 JT 032519 
- updated the README file
- updated examples/SPIN/spinmin/
 2019-03-25 14:22:16 -06:00
julient31 7a00997a14 Commit2 JT 032519 
- added equations for documentation
- updated examples (not calling fix nve/spin)
- replaced error message by warning in all pair/spin
 2019-03-25 14:03:28 -06:00
julient31 a726362888 Commit JT 032519 
- adding all min files into new branch
- preparing branch for pull request of spin minimizer
 2019-03-25 12:57:42 -06:00
Steve Plimpton de99dc8974 new output files 2019-03-25 09:54:28 -06:00
Steve Plimpton e9384b6b17 updating output files 2019-03-25 09:52:16 -06:00
Ryan S. Elliott 3464464ea9 Update kim example query and log files 2019-03-22 20:20:47 -05:00
Axel Kohlmeyer 741a7fe630
final touches to support compiling with libcurl transparently 2019-03-19 15:40:49 -04:00
Steve Plimpton aca8ce1f53 Merge branch 'master' into hyper 
sync with GH master
 2019-03-13 12:19:06 -06:00
Steve Plimpton f0ec2e3279 refactoring of global and local hyper, including amended doc pages 2019-03-01 18:47:34 -07:00
Axel Kohlmeyer c555f7e2ed
update permissions 2019-02-28 17:52:53 -05:00
Axel Kohlmeyer 14e6c126a8
Merge pull request #1314 from charlessievers/OptimizedDynamicalMatrix 
add command to compute the Dynamical Matrix
 2019-02-28 17:08:36 -05:00
Axel Kohlmeyer 7062bc862e
remove third_order command and ASE based examples to be added in a new pull request 2019-02-28 15:21:48 -05:00
Axel Kohlmeyer 286112ffbc
count each force computation as one simulation step. this avoids accessing uninitialized data, too. 2019-02-28 11:00:55 -05:00
Axel Kohlmeyer 326a97624e
Merge pull request #1317 from ornladios/adios2-master 
USER-ADIOS package with ADIOS 2.x
 2019-02-27 17:24:12 -05:00
Axel Kohlmeyer 73401d02c0
convert a couple of inputs from using pair style reax to reax/c 2019-02-27 16:08:41 -05:00
Axel Kohlmeyer e6df92e65a
Merge pull request #1011 from ellio167/kim-v2-update 
KIM v2 update
 2019-02-21 20:06:59 -05:00
Norbert Podhorszki 3ad268739b Add dump adios to PDF build. Update example config with better documentation 2019-02-20 17:02:48 -05:00
Norbert Podhorszki 2de01cef45 Dump atom/adios and dump custom/adios command notifications 2019-02-20 16:21:07 -05:00
Norbert Podhorszki a4b9542ba9 remove personal runconf file. cleanup ADIOS2 xml config file for example 2019-02-20 09:02:24 -05:00
Norbert Podhorszki 410d79d8b7 Add an example for USER/adios based on the balance example 2019-02-20 09:02:24 -05:00
pmla 35d2de298f added license information to all files 
updated documentation
added example file
added graphene structure
 2019-02-15 18:49:23 -05:00
casievers 4b8621e7ef Added additional tutorials for the dynamical matrix calculator 2019-02-11 19:46:22 -08:00
Ryan S. Elliott 6068a719ff Updated example/kim/log.* files 2019-02-06 23:53:47 -06:00
Ryan S. Elliott d677335b23 Merge remote-tracking branch 'lammps/master' into kim-v2-update 2019-02-03 12:45:44 -06:00
charlie sievers adebe90315 Optimized Dynamical Matrix 2019-02-01 21:55:29 -08:00
Axel Kohlmeyer 7606529f03
Merge pull request #1302 from akohlmey/combined-user-fep-soft-updates 
Combined USER-FEP related updates
 2019-01-31 22:57:51 +01:00
Axel Kohlmeyer a93d8dda3c add example input and logfiles for using fix qeq/shielded with pair style reax/c 2019-01-31 14:14:29 +01:00
PabloPiaggi ccdfde4978 Update example log file 2019-01-30 15:16:35 +01:00
Axel Kohlmeyer 536e34974a Merge branch 'soft_class2_potentials' of https://github.com/evoyiatzis/lammps into combined-user-fep-soft-updates 2019-01-24 15:33:30 +01:00
Steven Vandenbrande 60b137f241 Add examples for the USER-YAFF package 2019-01-22 10:09:10 +01:00
Ryan S. Elliott 23ce00f366 Merge remote-tracking branch 'lammps/master' into kim-v2-update 2019-01-16 21:49:14 -06:00
Evangelos Voyiatzis 1dbdadcf89
Add files via upload 2019-01-14 09:53:10 +01:00
Evangelos Voyiatzis 7a4b6526de
Create in.deletion 2019-01-14 09:52:28 +01:00
Evangelos Voyiatzis 16b8c94aae
Add files via upload 2019-01-14 09:49:37 +01:00
Evangelos Voyiatzis 62b4c69360
Create in.insertion 2019-01-14 09:48:40 +01:00
Evangelos Voyiatzis 261122d59c
Update README 2019-01-14 09:43:13 +01:00
Axel Kohlmeyer 7323179de3 rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z 2019-01-03 17:30:16 -05:00
Ryan S. Elliott 6c0b100a53 Merge branch 'master' into kim-v2-update 2018-12-16 15:56:33 -06:00
Ryan S. Elliott b068690e13 Update for kim-api beta.3 release 2018-12-12 16:21:54 -06:00