03f6244fef
add quip SW potential file and corresponding unit test
2021-07-20 19:34:06 -04:00
e482502691
rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues
2021-06-29 11:06:59 -04:00
eda2cd965e
rename MLIAP package to ML-IAP
2021-06-29 10:44:32 -04:00
8f60a54656
update USER-RANN example to run faster and provide reference logs
2021-06-22 12:27:05 -04:00
72ae091aa6
Merge remote-tracking branch 'upstream/master' into mliap_so3_ver2
...
To have a fetch
2021-06-09 20:31:46 -07:00
75fd4e9eec
update
2021-06-09 16:59:59 -07:00
61b1126c3d
Merge branch 'master' into pair_rann
...
# Conflicts:
# cmake/CMakeLists.txt
# src/Makefile
2021-05-24 12:21:04 -04:00
ce9ead95e7
updated BOP potential files from Xiaowang Zhou
2021-04-30 20:11:25 -04:00
b2bfb26161
Merge https://github.com/lammps/lammps into pair_rann
2021-04-23 10:35:35 -05:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
...
update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
0d1ccbe1b5
Move A.Thomson's modifications on doc and examples in:
...
- doc/src/.rst
- examples/USER/pace
- potentials
2021-04-07 12:43:28 +02:00
4d96a50edb
Merge branch 'master' of https://github.com/kipbarrett/lammps into pair_rann
2021-03-29 10:55:47 -05:00
862a5ad2b6
Cleaned up names of PyTorch files
2021-03-03 12:07:45 -07:00
aa5da53b8a
more rearranging, tried to elimiante unnecessary name elements
2021-03-03 11:55:26 -07:00
abfc4465b0
Rearranged nn file locations and names
2021-03-03 11:38:05 -07:00
908562588e
maybe the last one
2021-01-29 17:17:51 -06:00
ec82a4602d
should be all ready
2021-01-29 17:08:24 -06:00
320b5e5c55
Rewrote file-reader to be backwards comaptible with old agni files, reverted Al_jpc.agni
2021-01-19 17:30:11 -08:00
9da847e4c0
Added Axel's suggestions for char* to string, updated potential files
2021-01-19 12:55:03 -08:00
61c177ee63
Merge https://github.com/lammps/lammps
2021-01-19 12:03:11 -08:00
59ef2e17ea
add eam/he pair style to distribution
2021-01-13 22:24:44 -05:00
07fe926df6
Merge https://github.com/lammps/lammps
2021-01-04 13:28:39 -08:00
b162961b84
remove unbundled potential file (again)
2020-11-27 15:16:04 -05:00
2c4e4a469a
Added updated AGNI files
2020-11-12 17:10:11 -08:00
ebf8fd3a84
Added updated AGNI files
2020-11-12 17:09:45 -08:00
435ac9078b
add unit conversion to pair styles eim, gw, gw/zbl, and nb3b/harmonic
2020-06-28 16:49:23 -04:00
d4148b1b80
set real units in cmap files
2020-06-26 07:20:42 -04:00
fefdd3dd9a
move MLIAP potential files to potentials folder and replace with symlinks
2020-06-23 09:34:34 -04:00
549c6343f3
Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
2020-06-21 18:05:34 -06:00
30d9ffba25
add "UNITS:" tag to new potential files
2020-06-16 05:13:41 -04:00
ae435536f3
use index style variables instead of equal style variable to allow overriding them
2020-06-16 05:13:16 -04:00
ac87f1763c
Merge remote-tracking branch 'refs/remotes/origin/chem_snap' into chem_snap
2020-06-15 12:22:11 -07:00
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
d2404cc88e
replace more potentials with symlinks
2020-06-14 11:02:41 -04:00
78117205ce
make He table potentials canonical and add UNITS: tag
2020-06-14 10:46:56 -04:00
758d73e63d
add UNITS: tag to a bunch more potential files
2020-06-14 07:02:55 -04:00
f0fadc1342
document UNITS: tag
2020-06-14 06:44:29 -04:00
41e050aa8a
apply UNITS: tag to a whole bunch of potential files
2020-06-14 06:44:19 -04:00
7dd186d0ad
Refactored chemsnap input options
2020-06-13 12:50:01 -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
ba5e78b97a
move pair style mesocnt example to the USER-MESONT folder. unbundle potential file
2020-06-12 06:33:45 -04:00
d61d8899ff
Merge branch 'fetch-potentials' into feature-cnt
2020-06-12 05:54:45 -04:00
cf5c748fb4
Merge branch 'master' into feature-cnt
2020-06-12 05:53:17 -04:00
d436550d63
remove too big C_10_10.mesocnt potential
2020-06-10 09:56:47 -04:00
447784212a
Remove d0 in float numbers in ffield.comb
2020-05-29 17:14:41 -04:00
ed43c1e22b
Merge branch 'master' into feature-cnt
2020-05-18 18:23:16 -04:00
e26be18b1e
update
2020-05-18 17:28:48 -04:00
08d01e6417
import polymorphic pair style update from Xiaowang Zhou
2020-04-15 11:31:30 -04:00
a8fc2005d4
Merge branch 'master' into feature-cnt
2020-03-20 14:35:57 -04:00
