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233 Commits

Author SHA1 Message Date
Axel Kohlmeyer ce9ead95e7
updated BOP potential files from Xiaowang Zhou 2021-04-30 20:11:25 -04:00
Yury Lysogorskiy 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
Yury Lysogorskiy 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
Aidan Thompson 862a5ad2b6 Cleaned up names of PyTorch files 2021-03-03 12:07:45 -07:00
Aidan Thompson aa5da53b8a more rearranging, tried to elimiante unnecessary name elements 2021-03-03 11:55:26 -07:00
Aidan Thompson abfc4465b0 Rearranged nn file locations and names 2021-03-03 11:38:05 -07:00
James Chapman 320b5e5c55 Rewrote file-reader to be backwards comaptible with old agni files, reverted Al_jpc.agni 2021-01-19 17:30:11 -08:00
James Chapman 9da847e4c0 Added Axel's suggestions for char* to string, updated potential files 2021-01-19 12:55:03 -08:00
James Chapman 61c177ee63 Merge https://github.com/lammps/lammps 2021-01-19 12:03:11 -08:00
Axel Kohlmeyer 59ef2e17ea
add eam/he pair style to distribution 2021-01-13 22:24:44 -05:00
James Chapman 07fe926df6 Merge https://github.com/lammps/lammps 2021-01-04 13:28:39 -08:00
Axel Kohlmeyer b162961b84
remove unbundled potential file (again) 2020-11-27 15:16:04 -05:00
James Chapman 2c4e4a469a Added updated AGNI files 2020-11-12 17:10:11 -08:00
James Chapman ebf8fd3a84 Added updated AGNI files 2020-11-12 17:09:45 -08:00
Axel Kohlmeyer 435ac9078b
add unit conversion to pair styles eim, gw, gw/zbl, and nb3b/harmonic 2020-06-28 16:49:23 -04:00
Axel Kohlmeyer d4148b1b80
set real units in cmap files 2020-06-26 07:20:42 -04:00
Axel Kohlmeyer fefdd3dd9a
move MLIAP potential files to potentials folder and replace with symlinks 2020-06-23 09:34:34 -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
Axel Kohlmeyer 30d9ffba25
add "UNITS:" tag to new potential files 2020-06-16 05:13:41 -04:00
Axel Kohlmeyer ae435536f3
use index style variables instead of equal style variable to allow overriding them 2020-06-16 05:13:16 -04:00
Sievers ac87f1763c Merge remote-tracking branch 'refs/remotes/origin/chem_snap' into chem_snap 2020-06-15 12:22:11 -07:00
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 d2404cc88e
replace more potentials with symlinks 2020-06-14 11:02:41 -04:00
Axel Kohlmeyer 78117205ce
make He table potentials canonical and add UNITS: tag 2020-06-14 10:46:56 -04:00
Axel Kohlmeyer 758d73e63d
add UNITS: tag to a bunch more potential files 2020-06-14 07:02:55 -04:00
Axel Kohlmeyer f0fadc1342
document UNITS: tag 2020-06-14 06:44:29 -04:00
Axel Kohlmeyer 41e050aa8a
apply UNITS: tag to a whole bunch of potential files 2020-06-14 06:44:19 -04:00
Aidan Thompson 7dd186d0ad Refactored chemsnap input options 2020-06-13 12:50:01 -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 ba5e78b97a
move pair style mesocnt example to the USER-MESONT folder. unbundle potential file 2020-06-12 06:33:45 -04:00
Axel Kohlmeyer d61d8899ff
Merge branch 'fetch-potentials' into feature-cnt 2020-06-12 05:54:45 -04:00
Axel Kohlmeyer cf5c748fb4
Merge branch 'master' into feature-cnt 2020-06-12 05:53:17 -04:00
Axel Kohlmeyer d436550d63
remove too big C_10_10.mesocnt potential 2020-06-10 09:56:47 -04:00
Richard Berger 447784212a
Remove d0 in float numbers in ffield.comb 2020-05-29 17:14:41 -04:00
iafoss ed43c1e22b Merge branch 'master' into feature-cnt 2020-05-18 18:23:16 -04:00
iafoss e26be18b1e update 2020-05-18 17:28:48 -04:00
Axel Kohlmeyer 08d01e6417
import polymorphic pair style update from Xiaowang Zhou 2020-04-15 11:31:30 -04:00
iafoss a8fc2005d4
Merge branch 'master' into feature-cnt 2020-03-20 14:35:57 -04:00
Eisuke Kawashima 649a8cc01a
Fix typo 2020-03-14 13:57:48 +09:00
Eisuke Kawashima 8af9d40392
Update DOI resolver 
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
 2020-03-12 16:53:24 +09:00
iafoss 0204bf286b CNT package 
The tubular potential model (TPM) force field for Carbon Nanotubes (CNTs) package.
 2020-02-06 16:50:38 -05:00
YunxingZuo 0a10f5567a correct potential file format to be compatible with latest lammps 2020-01-31 21:04:03 -08:00
YunxingZuo 01a6608fb6 add SNAP and quadratic SNAP potentials for six elemental systems 2020-01-31 19:30:02 -08:00
oywg11 b2b28015c4 New ILP paramters 2020-01-16 16:46:04 +02:00
Axel Kohlmeyer 4e32af5d49
Merge branch 'master' into pair-bop-updates 2020-01-15 17:13:22 -05:00
Axel Kohlmeyer df24475ea1
update bop potential files to the latest versions 2020-01-15 16:50:10 -05:00
Axel Kohlmeyer 3efc5b0b64
Merge pull request #1841 from phankl/stable 
Mesoscopic potential for carbon nanotubes
 2020-01-15 16:31:40 -05:00
Philipp Kloza cb20d73a82 consistent name for pot file, symbolic link in examples 2020-01-15 20:45:13 +00:00
Axel Kohlmeyer 2f1e3d8490
Merge branch 'master' into ph-cntmeso 
# Conflicts:
#	doc/src/pairs.txt
 2020-01-15 11:45:14 -05:00