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219 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer cbf3756923
correct CR/LF into plain LF line endings 2020-01-14 15:57:37 -05:00
cdt1802 0dc2d411c5 renamed potential file 2020-01-14 15:19:54 +00:00
Philipp Kloza 2b51938a94 changed potential file format to single file 2020-01-13 22:52:52 +00:00
cdt1802 03a7f617eb now opening files with lmp method 2020-01-13 17:05:31 +00:00
Axel Kohlmeyer 2e941fd9c0
update BOP potential files with missing final line of zeros 2020-01-11 14:02:59 -05:00
Axel Kohlmeyer 21f454c040
correct truncated AlCu.bop.table potential file from Xiaoweng Zhou 2019-12-20 03:48:08 -05:00
Mary Alice Cusentino e847777e43 Added W-Be example to example/snap folder 2019-09-18 14:34:20 -06:00
Axel Kohlmeyer 93fd33aad9
Merge pull request #1507 from athomps/yarray 
Back-porting of Zombie SNAP improvements
 2019-06-17 14:13:28 -04:00
Aidan Thompson a973700295 Completed back-porting of Zombie SNAP improvements, particularly noteworthy is reduction in memory footprint, elimination of most multidimensional arrays, elimination of diagonal_style, elimination of Z array in force calculation. 2019-06-12 16:42:28 -06:00
Axel Kohlmeyer 47cf17e5c8
Merge branch 'master' into pair_drip 2019-05-09 12:19:41 -04:00
Axel Kohlmeyer c2b2be5d6f
Merge branch 'master' into github-rebo-bugfix 2019-05-04 19:09:52 -04:00
Mingjian Wen 4c19eab64c Bugfix no 3 nearest neighbors for ghost atoms near boundary 2019-04-23 14:39:47 -05:00
Mingjian Wen ba7882c1ff Add parameter file and example 2019-04-19 14:17:57 -05:00
Axel Kohlmeyer 6d5ab3dac1 Merge branch 'github-rebo-bugfix' of https://github.com/CF17/lammps into test-rebo 
# Conflicts:
#	examples/airebo/log.23Jun17.airebo-m.g++.1
#	examples/airebo/log.23Jun17.airebo-m.g++.4
#	examples/airebo/log.23Jun17.airebo.g++.1
#	examples/airebo/log.23Jun17.airebo.g++.4
#	examples/airebo/log.27Nov18.airebo-m.g++.1
#	examples/airebo/log.27Nov18.airebo-m.g++.4
#	examples/airebo/log.27Nov18.airebo.g++.1
#	examples/airebo/log.27Nov18.airebo.g++.4
#	examples/airebo/log.29Jun18.airebo-m.g++.1
#	examples/airebo/log.29Jun18.airebo-m.g++.4
#	examples/airebo/log.29Jun18.airebo.g++.1
#	examples/airebo/log.29Jun18.airebo.g++.4
 2018-12-30 03:44:38 -05:00