|
|
e459ee8a58
|
whitespace fixes
|
2020-07-07 20:25:59 -04:00 |
|
|
|
759797733d
|
Generalized the variable and function names
|
2020-07-05 18:58:32 -06:00 |
|
|
|
c3f8644613
|
Merge branch 'master' into compute-mliap
|
2020-07-03 14:26:38 -06:00 |
|
|
|
07afe1c66d
|
Added basic element map
|
2020-07-02 16:14:15 -06:00 |
|
|
|
bc36511767
|
Correctly reproduced examples/in.snap.compute, not yet for quadratic case
|
2020-07-02 14:32:47 -06:00 |
|
|
|
aee3d9f2cd
|
Generated working example, not quite correct
|
2020-07-01 15:03:45 -06:00 |
|
|
|
9c7005a91c
|
It compiles, but not yet working
|
2020-06-30 19:14:01 -06:00 |
|
|
|
6af407d01e
|
remove trailing whitespace
|
2020-06-30 17:48:18 -04:00 |
|
|
|
edfb4076ff
|
remove dead code and unused variables
|
2020-06-30 16:32:30 -04:00 |
|
|
|
96d943513e
|
more output cleanup in MISC, MLIAP, MOLECULE, and POEMS
|
2020-06-29 11:48:54 -04:00 |
|
|
|
1a0095e51b
|
Use utils::logmesg() and fmt::format()
|
2020-06-23 08:32:17 -04:00 |
|
|
|
a0fdb6af47
|
silence compiler warning
|
2020-06-22 22:34:08 -04:00 |
|
|
|
549c6343f3
|
Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
|
2020-06-21 18:05:34 -06:00 |
|
|
|
0443ac2dd4
|
Created class ComputeSNAP, not completely finished, but compiles
|
2020-04-07 20:51:39 -06:00 |
|
|
|
46ee159f14
|
Added custom tally functions
|
2020-04-06 17:05:43 -06:00 |
|
|
|
b5dfdc4fa4
|
Separated out class hierarchy
|
2020-04-05 00:17:31 -06:00 |
|
|
|
3329caa7f1
|
First pass at general ML pair style
|
2020-04-01 18:07:33 -06:00 |
|
|
|
3dd9ad488f
|
Turned on MLIAPModelSNAP
|
2020-03-31 21:58:43 -06:00 |
|
