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176 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 96c7f256f9 Merge branch 'snap-foundtest' of https://github.com/athomps/lammps into collected-post-stable-patches 2018-12-12 00:16:36 -05:00
Aidan Thompson fa7e02ea71 Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
Zbigniew Koziol 2d0d08093b Another attempt to add Lebedeva potential 2018-11-28 09:33:44 +01:00
Cyril Falvo c59b3439c6 changes the values of some parameters in REBO in accordance to the original Brenner paper 2018-11-20 13:56:46 -05:00
oywg11 7054800932
Merge branch 'master' into master 2018-09-12 22:13:43 +03:00
oywg11 83b6d6ae96 small modifications of potential #839 2018-09-12 17:47:16 +03:00
oywg11 b0126dd9d6 updata potential file CH.KC 2018-06-26 16:09:42 +03:00
oywg11 c9d147c366 New paramteters for potential #839 2018-06-26 11:09:48 +03:00
Axel Kohlmeyer 7d3a549de9 remove entries that are not compatible with lgvdw yes and not included in the publication 
closes #876
 2018-06-20 14:16:34 -04:00
oywg11 78e09e1854 refine the code and documentation 2018-03-23 13:26:40 +03:00
oywg11 bbb2a6d641 Finally updated the github tutorial 2018-03-13 17:43:25 +02:00
mkanski 17b6a4c3cd Added more permanent citation 2018-01-12 11:47:35 +01:00
mkanski e26c170679 Added example and tabulated close-range correction 2018-01-09 15:08:08 +01:00
mkanski a5d401e164 Fixed header for the force field file 2018-01-08 14:46:32 +01:00
mkanski b96100c0b7 Fixed header for the force field file 2018-01-08 14:42:43 +01:00
mkanski 2690075405 Performance increase for charge-implicit ReaxFF/changed cutoff selection 2018-01-08 14:38:24 +01:00
Jaap Kroes fc742eb2ef Remove outdated elastic constants 2017-12-05 16:23:20 +01:00
Axel Kohlmeyer 5647522906 various small cosmetic adjustments to increase conformance with LAMMPS programming conventions 2017-11-28 12:34:23 -05:00
Jaap Kroes 39d24ab7eb ExTeP potential file header update 2017-11-27 21:25:23 +01:00
Jaap Kroes 5770a20e2c added ExTeP to USER-MISC 2017-11-27 21:16:51 +01:00
Axel Kohlmeyer ad25a95297 whitespace cleanup 2017-09-20 11:13:13 -04:00
Axel Kohlmeyer e7d042ba1a convert DOS/Windows CR-LF line endings to native format 2017-09-20 11:12:58 -04:00
Steve Plimpton dd49d54889 new SNAP potentials and examples 2017-09-20 08:54:30 -06:00
sjplimp 5d38cbbce9 Merge pull request #487 from akohlmey/pair_edip_multi_element 
Import multi-element compatible pair style edip as edip/multi
 2017-05-18 09:13:30 -06:00
Axel Kohlmeyer 4b1914aa1f update citations for multi-element edip potential 2017-05-18 01:07:52 -04:00
Axel Kohlmeyer 8936b99e9f add contributed SiC.edip potential file 2017-05-16 18:15:53 -04:00
Axel Kohlmeyer d9d4ef17c8 add gao-weber potentials (regular and with ZBL core) with SiC potential files 
NOTE: documentation is missing
 2017-05-15 17:44:25 -04:00
DallasTrinkle 7d9670bc6c Addition of potential, code modifications to incorporate multicomponent spline MEAM in pair_meam_spline. 
Backwards compatible with previous version of pair_meam_spline.
 2017-04-28 14:48:34 -05:00
Axel Kohlmeyer ef6070cbde remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
sjplimp 4af6557568 Merge pull request #394 from jaapkroe/kolmogorov-crespi 
Added Kolmogorov-Crespi potential
 2017-03-07 09:46:08 -07:00
sjplimp 0798885bdb Merge pull request #389 from akohlmey/update-agni-potential 
update AGNI potential for Al, reference runs and output and citation
 2017-03-07 09:35:31 -07:00
Steve Plimpton efaa4c6710 new neigh_modify exclude option, other SNAP changes 2017-03-07 09:31:12 -07:00
Jaap Kroes 8a0e44db83 updated documentation and ev_tally 2017-03-01 16:13:44 +01:00
Jaap Kroes a1b40b902d Added Kolmogorov-Crespi potential 2017-02-28 14:59:13 +01:00
Axel Kohlmeyer a18b4ef4b0 update AGNI potential for Al, reference runs and output and citation 2017-02-24 15:33:13 -05:00
Steve Plimpton 1cd4c48ccc new SNAP potential for W 2017-02-21 15:49:21 -07:00
Steve Plimpton 0068ef5616 added molecule option to compute group/group command 2017-02-10 09:25:32 -07:00
Steve Plimpton f8506fee23 sync GHub with SVN 2017-01-26 14:06:43 -07:00
sjplimp 74c0e4dd5c Merge pull request #278 from akohlmey/pair-agni 
Implementation of the AGNI manybody potential
 2016-11-17 09:04:31 -07:00
Axel Kohlmeyer 6e1492a86c add potential file for pair style AGNI 2016-11-11 18:10:26 -05:00
Axel Kohlmeyer 3d3a99c082 added missing potential for tersoff/mod/c 2016-11-09 16:50:34 -05:00
Steve Plimpton f48b71f46b added examples/threebody, fix reaxc/speceies/kk 2016-11-04 10:56:04 -06:00
Axel Kohlmeyer 4337f2c240 include charmm22 and charmm36 cmap files and include date added signature 2016-09-30 07:39:12 -04:00