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1430 Commits

Author SHA1 Message Date
Axel Kohlmeyer 211beaee48
Merge pull request #2230 from evoyiatzis/widom 
Implementation of Widom insertions through a new fix widom command
 2020-07-18 11:40:04 -04:00
Axel Kohlmeyer 55c3d139c1
add Widom spc/e example 2020-07-17 21:42:00 -04:00
Axel Kohlmeyer 4d4ae93ef8
add missing group names in fix widom. refactor group definition in fix widom and gcmc 2020-07-17 21:27:58 -04:00
Axel Kohlmeyer c9342aec31
add lj example for fix widom 2020-07-17 15:02:11 -04:00
Axel Kohlmeyer 52715cc804
Merge branch 'master' into compute-mliap 2020-07-16 18:35:49 -04:00
Aidan Thompson 095c6a9850 Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP 2020-07-11 19:01:16 -06:00
Axel Kohlmeyer f8321d77d8
add missing symlink 2020-07-11 13:05:41 -04:00
Aidan Thompson e38f970676 Extended to handle gradgradflag 0/1 options 2020-07-09 19:23:57 -06:00
Aidan Thompson 06a199f7d0 Added gradgradflag option to compute mliap 2020-07-07 20:28:18 -06:00
Axel Kohlmeyer 2977a8aa15
Merge pull request #2211 from athomps/compute-mliap 
Add compute style mliap to MLIAP package
 2020-07-06 12:47:41 -04:00
Axel Kohlmeyer d1b5b0a168
Merge pull request #2210 from ohenrich/user-cgdna 
Update of example input and log files
 2020-07-06 12:47:09 -04:00
Axel Kohlmeyer 134a2e8dd6
use fmtlib and utils::logmesg() in fix msst 2020-07-05 22:37:59 -04:00
athomps c3f8644613
Merge branch 'master' into compute-mliap 2020-07-03 14:26:38 -06:00
Oliver Henrich 8dae5d5fc7 Added special_bonds command to input files 2020-07-03 21:03:24 +01:00
Aidan Thompson 9d0aee7426 Added doc page for compute mliap and updated examples 2020-07-03 13:43:51 -06:00
Aidan Thompson db43aadf09 Got compute working for quadratic model 2020-07-02 15:05:14 -06:00
Aidan Thompson cae9788d42 Changed the compute examples to expose effect of different list orderings 2020-07-02 14:43:48 -06:00
Aidan Thompson bf8043fdb8 Correctly reproduced examples/in.snap.compute, not yet for quadratic case 2020-07-02 14:34:11 -06:00
Aidan Thompson 7350dd61d5 Tweaked input to match snap/in.snap.compute 2020-07-01 17:06:55 -06:00
Aidan Thompson c57564252c Added descriptor file for compute mliap 2020-07-01 15:07:37 -06:00
Aidan Thompson aee3d9f2cd Generated working example, not quite correct 2020-07-01 15:03:45 -06:00
Axel Kohlmeyer 5911ad49ba
use symlink instead of copy of the potential file 2020-06-28 16:50:39 -04:00
Axel Kohlmeyer bdb4cc561c
add update README files 2020-06-26 11:11:59 -04:00
Axel Kohlmeyer 284efadf9b
adjust USER-QTB examples to match more closely with LAMMPS' style. add log files. 2020-06-25 17:22:16 -04:00
Stan Moore a519ff2909 Fix broken QTB examples 2020-06-25 13:02:02 -06:00
Axel Kohlmeyer f35d517a15
Merge pull request #2179 from charlessievers/fix_python_dynmat 
Update dynamical matrix examples
 2020-06-23 21:09:27 -04:00
Sievers f812b94e40 Update relative paths to dynamic links 2020-06-23 14:23:41 -07:00
Axel Kohlmeyer fefdd3dd9a
move MLIAP potential files to potentials folder and replace with symlinks 2020-06-23 09:34:34 -04:00
Sievers 6fbcb84819 Update dynamical matrix examples 2020-06-22 15:26:04 -07:00
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