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17491 Commits

Author SHA1 Message Date
Stan Moore 2fbc4f504d Per-atom virial is not yet supported with pppm/dipole 2019-05-21 10:16:13 -06:00
Stan Moore 95ab056576 Add PPPM dipole reference 2019-05-21 10:07:41 -06:00
Stan Moore a0bc619550 Need to call atomKK version of sync/modified in Kokkos atom_vec styles 2019-05-21 09:21:55 -06:00
julient31 82b50706bd Commit2 JT 052019 
- some corrections in the examples
- deleted an old doc files (now redundant)
 2019-05-20 22:09:59 -06:00
julient31 e90eed9120 Commit JT 052019 
- deleted old doc
- renamed new doc files
 2019-05-20 21:48:05 -06:00
julient31 5f2f7d1575 Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin 2019-05-20 21:35:52 -06:00
julient31 3e60ec9be1 Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin 2019-05-20 21:35:16 -06:00
Axel Kohlmeyer d0c6484fb0
add false positive 2019-05-20 15:15:51 -04:00
Axel Kohlmeyer 0349e9fee9
update/correct list of example folders 2019-05-20 15:08:33 -04:00
Axel Kohlmeyer 55116db8fb
avoid segfault and print more meaningful error message with empty lines in coeff sections 2019-05-20 14:15:04 -04:00
Stan Moore 1041934568 Fix bug in pair_eam_alloy_kokkos and pair_eam_fs_kokkos 2019-05-20 10:01:40 -06:00
Axel Kohlmeyer 50082c287d
sphinxcontrib-spelling has been updated for Sphinx 2.x. remove enforcing to use old version 2019-05-18 15:41:38 -04:00
Axel Kohlmeyer e3823a521c
remove leftover references to removed MEAM package 2019-05-18 15:36:13 -04:00
Axel Kohlmeyer dc8b43a95f
update docs and sources and for changes in this branch 2019-05-18 15:16:10 -04:00
Axel Kohlmeyer 601746b565
restore lost changes to fix gpu from upstream 2019-05-18 13:09:25 -04:00
Axel Kohlmeyer 35bb2ac2a3
fix typo 2019-05-18 09:25:20 -04:00
julient31 fbb78e7b78 Commit JT 051719 
- removed qsymp pair style
- cleaned doc (pair/spin/diole and kspace_style)
- cleaned kspace .cpp/h files
 2019-05-17 15:04:14 -06:00
Axel Kohlmeyer c7eb9a8626
there really isn't a problem with calling this compute multiple times 2019-05-17 15:26:35 -04:00
Aidan Thompson 803e0631c5 Added bispectrum compute 2019-05-16 22:11:06 -06:00
Aidan Thompson 51a6bfd579 Added bispectrum compute 2019-05-16 22:01:45 -06:00
Aidan Thompson 5b71b3fc57 Added bispectrum compute 2019-05-16 21:51:24 -06:00
Stan Moore e2ed9330b7 Merge branch 'master' into team_opt 2019-05-16 12:31:26 -06:00
julient31 41872e37e6 Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin 
Conflicts:
	doc/src/pair_spin_dipole.txt
 2019-05-16 10:34:33 -06:00
Axel Kohlmeyer fb8d31422d
fix typo 2019-05-16 09:06:17 -04:00
Axel Kohlmeyer 27a2d0cbd4
add option to restrict coordination number by group 2019-05-16 08:55:03 -04:00
julient31 0c0b106924 Commit2 JT 051519 
- started doc pair_spin_dipole.txt
- renamed all pair/spin/dipole
- created and tested example pair/spin/dipole/cut
 2019-05-15 20:49:05 -06:00
Aidan Thompson 98d9c45ad9 compute_bispectrum 2019-05-15 17:18:24 -06:00
Axel Kohlmeyer 7b264d35fa
remove dead code 2019-05-15 14:53:51 -04:00
julient31 084bb3c35b Commit JT 051519 
- start doc pair_spin_dipole
 2019-05-15 08:34:12 -06:00
Axel Kohlmeyer 267782d689
Merge pull request #1459 from akohlmey/next-patch-release 
Step version string for next patch release
 2019-05-14 21:30:28 -04:00
julient31 31789ad03b Commit JT 051419 
- added beginning doc
- removed a remaining dipolar
 2019-05-14 17:44:35 -06:00
julient31 fd168068a1 Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin 
Conflicts:
	src/SPIN/fix_nve_spin.h
 2019-05-14 17:41:58 -06:00
Axel Kohlmeyer f2b293d93b
Merge pull request #1460 from akohlmey/collected-small-changes 
Some more small changes
 2019-05-14 17:55:36 -04:00
Axel Kohlmeyer 6e842ba84a
fix typo 2019-05-14 17:36:26 -04:00
Axel Kohlmeyer 30dc7f70b5
correct repeated words in docs 2019-05-14 17:13:46 -04:00
Axel Kohlmeyer 98702cc0b9
Merge pull request #1461 from lammps/doc-tweak-hyper 
add missing formatting info
 2019-05-14 17:10:23 -04:00
Steve Plimpton 67532684f9 add missing formatting info 2019-05-14 14:02:54 -06:00
Axel Kohlmeyer 2c51511325
update logfiles for SPIN package with cubic anisotropy 2019-05-14 15:49:41 -04:00
Axel Kohlmeyer 1d5ada136a
should set one_coeff flag to 1 in potentials requiring 'pair_coeff * *' 2019-05-14 15:24:37 -04:00
Axel Kohlmeyer 4a4dcef7b7
whitespace cleanup in pair style e3b 2019-05-14 15:24:37 -04:00
Axel Kohlmeyer 4dc90b367e
Merge pull request #1458 from wmbrownIntel/user-intel-bigbig 
USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload.
 2019-05-14 15:09:06 -04:00
Axel Kohlmeyer 091dbfa265
Merge pull request #1457 from julient31/fix_cubic_aniso 
Adding a cubic anisotropy in the SPIN package, documentation corrections
 2019-05-14 15:08:21 -04:00
Axel Kohlmeyer a26dc1b356
allow using -DLAMMPS_BIGBIG also with CMake 2019-05-14 14:35:41 -04:00
Axel Kohlmeyer d8fb17e2cb
Step version string for next patch release 2019-05-14 10:01:43 -04:00
Axel Kohlmeyer 322c244bec
Merge pull request #1456 from akohlmey/fix-mapping-for-KC-etc 
Fix element mapping and a few other issues for interlayer potentials
 2019-05-13 21:12:58 -04:00
Axel Kohlmeyer 60f6c3f3dc
Merge pull request #1428 from sstrong99/e3b 
add E3B water model to USER-MISC package
 2019-05-13 21:12:26 -04:00
Axel Kohlmeyer c911a44298
Merge pull request #1450 from akohlmey/cmake-latte-pass-cmake-settings 
Pass more cmake settings to LATTE downloaded library build
 2019-05-13 21:11:24 -04:00
Axel Kohlmeyer 52e3aeab33
revert incorrect changes in commands_list.txt 2019-05-13 21:05:26 -04:00
Axel Kohlmeyer 3a8b3a119f
Merge pull request #1451 from rbberger/atom_vec_bond_kokkos_fix 
Add missing molecule_flag=1 in atom_vec_bond_kokkos
 2019-05-13 20:59:51 -04:00
julient31 8e18f2bf7e Commit2 JT 051319 
- corrected doc issues
 2019-05-13 17:32:44 -06:00