8dae5d5fc7
Added special_bonds command to input files
2020-07-03 21:03:24 +01:00
9d0aee7426
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -06:00
db43aadf09
Got compute working for quadratic model
2020-07-02 15:05:14 -06:00
cae9788d42
Changed the compute examples to expose effect of different list orderings
2020-07-02 14:43:48 -06:00
bf8043fdb8
Correctly reproduced examples/in.snap.compute, not yet for quadratic case
2020-07-02 14:34:11 -06:00
7350dd61d5
Tweaked input to match snap/in.snap.compute
2020-07-01 17:06:55 -06:00
c57564252c
Added descriptor file for compute mliap
2020-07-01 15:07:37 -06:00
aee3d9f2cd
Generated working example, not quite correct
2020-07-01 15:03:45 -06:00
5911ad49ba
use symlink instead of copy of the potential file
2020-06-28 16:50:39 -04:00
bdb4cc561c
add update README files
2020-06-26 11:11:59 -04:00
284efadf9b
adjust USER-QTB examples to match more closely with LAMMPS' style. add log files.
2020-06-25 17:22:16 -04:00
a519ff2909
Fix broken QTB examples
2020-06-25 13:02:02 -06:00
f35d517a15
Merge pull request #2179 from charlessievers/fix_python_dynmat
...
Update dynamical matrix examples
2020-06-23 21:09:27 -04:00
f812b94e40
Update relative paths to dynamic links
2020-06-23 14:23:41 -07:00
fefdd3dd9a
move MLIAP potential files to potentials folder and replace with symlinks
2020-06-23 09:34:34 -04:00
6fbcb84819
Update dynamical matrix examples
2020-06-22 15:26:04 -07:00
233b56105a
Merge branch 'master' into mliap
2020-06-22 11:24:49 -04:00
549c6343f3
Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
2020-06-21 18:05:34 -06:00
564974b6a4
Merge remote-tracking branch 'origin/ml_chem_snap'
2020-06-21 16:07:03 -06:00
5148834d23
Merge pull request #2162 from akohlmey/collected-small-changes
...
Collected small changes
2020-06-19 17:07:07 -04:00
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
1883788725
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
5e238b2cf4
Merge branch 'master' into chem_snap
2020-06-16 05:06:11 -04:00
3abbf57146
remove executable permissions on files that should not have them
2020-06-15 17:34:21 -04:00
ac87f1763c
Merge remote-tracking branch 'refs/remotes/origin/chem_snap' into chem_snap
2020-06-15 12:22:11 -07:00
39aee089e7
Merge branch 'master' into chem_snap
2020-06-15 12:20:48 -07:00
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
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
9aee8d41bd
Merge branch 'master' into collected-small-changes
2020-06-15 12:12:45 -04:00
78117205ce
make He table potentials canonical and add UNITS: tag
2020-06-14 10:46:56 -04:00
7dd186d0ad
Refactored chemsnap input options
2020-06-13 12:50:01 -06:00
7ba731c711
Renamed InP potential files and create standard log files
2020-06-13 10:47:52 -06:00
7ea1e60ec5
Renamed InP potential files and create standard log files
2020-06-13 10:47:29 -06:00
eec9773815
Moved InP files to potentials dir
2020-06-13 10:25:11 -06:00
8d5452d653
must use fabs() instead of abs() on floating point values. update cauchystat example logs
2020-06-13 01:39:55 -04:00
ebcc68f2cf
Renamed InP files and tweaked
2020-06-12 17:58:33 -06:00
574f6307e7
Merge master into chem_snap and update dulist merge conflict
2020-06-12 13:31:43 -07:00
ba5e78b97a
move pair style mesocnt example to the USER-MESONT folder. unbundle potential file
2020-06-12 06:33:45 -04:00
cf5c748fb4
Merge branch 'master' into feature-cnt
2020-06-12 05:53:17 -04:00
0bc1c3b2a2
update example logs and inputs
2020-06-12 05:48:49 -04:00
d95859c73b
update hyperdynamics example log files
2020-06-11 16:52:30 -04:00
62045cfb10
Merge branch 'master' into chem_snap
2020-06-09 14:30:55 -07:00
ecc142229d
update outputs again
2020-06-09 15:09:45 -04:00
999ed36e6a
update log files for new version
2020-06-09 15:04:53 -04:00
7088746e36
update logs
2020-06-06 11:59:38 -04:00
d343d2beb1
whitespace and output fixes.
2020-06-06 11:10:32 -04:00
8bfabcab56
update fix orient/eco example to be aligned with LAMMPS conventions
2020-06-06 10:36:35 -04:00
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
53e3421b6f
Merge branch 'master' into chem_snap
2020-06-01 17:22:05 -07:00
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
