9e0e0ce310
add support for Bi to MEAM and sc lattices. taken from unfinished PR #3261
2022-08-18 22:50:03 -04:00
9d500280c9
more tweaks for extep potential file
2022-03-22 22:21:23 -04:00
8ef9eae60a
update potential file parser in pair style extep
2022-03-22 21:43:26 -04:00
014345a512
Updated a citation
2022-03-11 20:55:59 -07:00
922b240678
Interlayer Potential for TMDs and Metal Surfaces
2022-02-12 06:05:11 +02:00
ecd51ba4fe
remove obsolete/redundant files
2021-12-02 12:20:10 -05:00
8556b71949
derived class of sw
2021-11-30 10:14:20 +02:00
597054edf3
A modification to SW potential
2021-11-29 16:08:32 +02:00
2cd862e4a2
Update lebedeva potential file and docs based on email on mailing list
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https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
2021-11-04 15:24:41 -04:00
9063466c03
move ACKS2 force field file to potentials folder and add LAMMPS-style metadata
2021-09-21 14:37:37 -04:00
bb3c4797b3
update some more interlayer potential files
2021-08-17 21:55:12 -04:00
0906e94207
small fixes
2021-08-17 16:13:01 -04:00
4f9941e18d
support metal2real unit conversion in pair style drip
2021-08-17 15:05:23 -04:00
95a2041df3
reformat potential file headers to comply with LAMMPS' conventions
2021-08-17 10:48:51 -04:00
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
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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
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# 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"
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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:
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- 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
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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
