jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
21,603 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

1401 Commits

Author SHA1 Message Date
Axel Kohlmeyer 233b56105a
Merge branch 'master' into mliap 2020-06-22 11:24:49 -04:00
Aidan Thompson 549c6343f3 Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples 2020-06-21 18:05:34 -06:00
Aidan Thompson 564974b6a4 Merge remote-tracking branch 'origin/ml_chem_snap' 2020-06-21 16:07:03 -06:00
Axel Kohlmeyer 5148834d23
Merge pull request #2162 from akohlmey/collected-small-changes 
Collected small changes
 2020-06-19 17:07:07 -04:00
Axel Kohlmeyer b97cd78e80
change input and log files for new example to give consistent results in serial and parallel. 
the remaining files and logs are updated in PR #2162
 2020-06-16 21:11:34 -04:00
Axel Kohlmeyer 1883788725
update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
Axel Kohlmeyer 5e238b2cf4
Merge branch 'master' into chem_snap 2020-06-16 05:06:11 -04:00
Axel Kohlmeyer 3abbf57146
remove executable permissions on files that should not have them 2020-06-15 17:34:21 -04:00
Sievers ac87f1763c Merge remote-tracking branch 'refs/remotes/origin/chem_snap' into chem_snap 2020-06-15 12:22:11 -07:00
Sievers 39aee089e7 Merge branch 'master' into chem_snap 2020-06-15 12:20:48 -07:00
Axel Kohlmeyer c987dfb2c9
Merge pull request #2156 from akohlmey/collected-small-changes 
Collected changes for the next patch release
 2020-06-15 14:40:27 -04:00
Axel Kohlmeyer e083416dd8
Merge pull request #2159 from akohlmey/potential-unit-tag 
Add a units consistency check by adding a UNITS: tag to potential files.
 2020-06-15 13:55:20 -04:00
Axel Kohlmeyer 9aee8d41bd
Merge branch 'master' into collected-small-changes 2020-06-15 12:12:45 -04:00
Axel Kohlmeyer 78117205ce
make He table potentials canonical and add UNITS: tag 2020-06-14 10:46:56 -04:00
Aidan Thompson 7dd186d0ad Refactored chemsnap input options 2020-06-13 12:50:01 -06:00
Aidan Thompson 7ba731c711 Renamed InP potential files and create standard log files 2020-06-13 10:47:52 -06:00
Aidan Thompson 7ea1e60ec5 Renamed InP potential files and create standard log files 2020-06-13 10:47:29 -06:00
Aidan Thompson eec9773815 Moved InP files to potentials dir 2020-06-13 10:25:11 -06:00
Axel Kohlmeyer 8d5452d653
must use fabs() instead of abs() on floating point values. update cauchystat example logs 2020-06-13 01:39:55 -04:00
Aidan Thompson ebcc68f2cf Renamed InP files and tweaked 2020-06-12 17:58:33 -06:00
Sievers 574f6307e7 Merge master into chem_snap and update dulist merge conflict 2020-06-12 13:31:43 -07:00
Axel Kohlmeyer ba5e78b97a
move pair style mesocnt example to the USER-MESONT folder. unbundle potential file 2020-06-12 06:33:45 -04:00
Axel Kohlmeyer cf5c748fb4
Merge branch 'master' into feature-cnt 2020-06-12 05:53:17 -04:00
Axel Kohlmeyer 0bc1c3b2a2
update example logs and inputs 2020-06-12 05:48:49 -04:00
Axel Kohlmeyer d95859c73b
update hyperdynamics example log files 2020-06-11 16:52:30 -04:00
Sievers 62045cfb10 Merge branch 'master' into chem_snap 2020-06-09 14:30:55 -07:00
Axel Kohlmeyer ecc142229d
update outputs again 2020-06-09 15:09:45 -04:00
Axel Kohlmeyer 999ed36e6a
update log files for new version 2020-06-09 15:04:53 -04:00
Axel Kohlmeyer 7088746e36
update logs 2020-06-06 11:59:38 -04:00
Axel Kohlmeyer d343d2beb1
whitespace and output fixes. 2020-06-06 11:10:32 -04:00
Axel Kohlmeyer 8bfabcab56
update fix orient/eco example to be aligned with LAMMPS conventions 2020-06-06 10:36:35 -04:00
vmohles cbd4f59d45 updates "add eco df" 
We think we followed all your requests/advice/suggestions (thanks!). We were unable to compile the current master (!) on Ubuntu and MacOS unless we added -std=c++11 to the Makefile(s) compiler flags. Note that this is NOT related to this pull request / the ECO Force. With  this compiler flag, the current master works well with the fix_orient_eco (now renamed). The fix has been moved to USER-MISC (but we hope to get it to MISC later). We can't "make style_check ", but we have added our command to commands_fix.rst. We don't know GitHub well enough, so we don't know how to make sure that the PR #2122 was already included in the master, which we downloaded today.
 2020-06-05 14:57:59 +02:00
Sievers 53e3421b6f Merge branch 'master' into chem_snap 2020-06-01 17:22:05 -07:00
vmohles 98b0619c3c ECO Driving force 
adds an energy to each atom depending on the surrounding crystal orientation, in order to drive grain boundaries
 2020-05-28 13:51:56 +02:00
iafoss ed43c1e22b Merge branch 'master' into feature-cnt 2020-05-18 18:23:16 -04:00
iafoss e26be18b1e update 2020-05-18 17:28:48 -04:00
Steve Plimpton 8ed5829d32 Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom 2020-05-06 16:25:22 -06:00
Steve Plimpton 25632992f4 updates to USER-SPH example scripts 2020-05-06 16:25:07 -06:00
Stan Moore 8301c7a9c6 Merge branch 'master' of ssh://github.com/lammps/lammps into atomvec-custom 2020-05-06 15:53:21 -06:00
Steve Plimpton 1225f7d1e0 small changes to examples scripts for regression purposes 2020-05-06 15:28:27 -06:00
Zheng Gong 26321d49c4 Update How-to viscosity and put the example together with other viscosity examples. 2020-04-30 17:05:01 +02:00
Axel Kohlmeyer 681878aa24
Merge branch 'master' into viscosity 2020-04-28 17:11:04 -04:00
wverestek 3bebf017c0
Rename log.22Apr20.tiny_nylon.unstabilized.g++.4 to log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.4 2020-04-25 15:05:32 +02:00
wverestek a6c3f2c0e3
Rename log.22Apr20.tiny_nylon.unstabilized.g++.1 to log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.1 2020-04-25 15:04:46 +02:00
Jacob Gissinger 643ef2e2bc return of the data file 2020-04-24 22:59:20 -06:00
Zheng Gong 9266c74370 move fix_accelerate_cos and compute_viscosity_cos to USER-MISC 2020-04-24 15:30:20 +02:00
Zheng Gong 0bb41bf00b Add ouput for the example for USER-VISCOSITY package 2020-04-24 14:41:03 +02:00
Zheng Gong a30d4a6c6f Add documents and minor fix for USER-VISCOSITY package 2020-04-24 14:41:03 +02:00
Zheng Gong c7e4304ab6 add package and examples for viscosity calculation 2020-04-24 14:28:46 +02:00
wverestek 7a366de0a9
Delete log.22Apr20.tiny_nylon.unstabilized.g++ 2020-04-24 09:39:11 +02:00