|
|
c0cfceb95c
|
fix off-by-one errors
|
2019-05-29 14:03:00 -04:00 |
|
|
|
12fcf5f5ef
|
properly set up pair style quip for hybrid and hybrid/overlay
|
2019-05-29 14:00:33 -04:00 |
|
|
|
cb8d89855d
|
remove limitation to hybrid/overlay
|
2019-05-29 13:59:51 -04:00 |
|
|
|
b88158fc3b
|
Fix issue in npair_kokkos
|
2019-05-29 11:16:38 -06:00 |
|
|
|
3b60686827
|
Small tweak to verlet_kokkos
|
2019-05-29 09:43:50 -06:00 |
|
|
|
c8d50c04a4
|
avoid memory leak and initialize class member pointers
|
2019-05-29 10:12:24 -04:00 |
|
|
|
e3e5a962b0
|
bond/react memory: correctly delete internal groups
internally-created groups should be deleted when unfixing bond/react
groups should not be deleted when LAMMPS exits (because they already have been)
|
2019-05-28 21:40:01 -06:00 |
|
|
|
35be1724e3
|
Commit JT 052819
- corrected examples in examples/SPIN/dipole_spin
- modified warning message in src/SPIN/pair_spin_dipole_*.cpp
|
2019-05-28 15:31:03 -06:00 |
|
|
|
d717101e94
|
Merge branch 'master' of https://github.com/lammps/lammps into team_opt
|
2019-05-28 14:02:22 -06:00 |
|
|
|
e44c877738
|
Add missing tag sync in fix_qeq_reax_kokkos
|
2019-05-28 10:21:29 -06:00 |
|
|
|
e133c60ff5
|
bond/react docs: better English
|
2019-05-26 20:28:28 -06:00 |
|
|
|
97be57be7b
|
additional topology overflow check for reactions
|
2019-05-26 15:53:49 -06:00 |
|
|
|
5523c9e7f6
|
Merge pull request #48 from lammps/master
rebase
|
2019-05-26 15:42:13 -06:00 |
|
|
|
c2a200fe85
|
A function logfreq3(), for logarithmical spacing
Unlike logfreq(), this also allows for fractional ratios
Resolves #1471
|
2019-05-26 14:00:21 +05:30 |
|
|
|
e82e1c695a
|
correct links in package documentation
|
2019-05-24 19:45:48 -04:00 |
|
|
|
2ee02cfadd
|
Don't reallocate views every time in neigh_bond_kokkos
|
2019-05-24 11:27:09 -06:00 |
|
|
|
eea67bf3bf
|
Add sync/modify for growing dvector
|
2019-05-22 08:52:57 -06:00 |
|
|
|
cfad0634ac
|
Merge pull request #1465 from akohlmey/collected-minor-changes
Collected small changes and bugfixes
|
2019-05-21 16:55:19 -04:00 |
|
|
|
bd05228c71
|
Merge pull request #1464 from akohlmey/group-group-coord-num
Add option to restrict coordination number by group
|
2019-05-21 16:55:05 -04:00 |
|
|
|
0f1e4b0504
|
Merge pull request #1467 from stanmoore1/eam_kk
Fix bug in pair_style eam/alloy/kk and pair_style eam/fs/kk
|
2019-05-21 16:54:51 -04:00 |
|
|
|
439e7da03f
|
Need auto-sync on for initialization
|
2019-05-21 11:47:55 -06:00 |
|
|
|
ed7c09ac81
|
Add missing character
|
2019-05-21 10:30:33 -06:00 |
|
|
|
0ee1daa46d
|
Add Lenz to false-positive list
|
2019-05-21 10:24:24 -06:00 |
|
|
|
2fbc4f504d
|
Per-atom virial is not yet supported with pppm/dipole
|
2019-05-21 10:16:13 -06:00 |
|
|
|
95ab056576
|
Add PPPM dipole reference
|
2019-05-21 10:07:41 -06:00 |
|
|
|
a0bc619550
|
Need to call atomKK version of sync/modified in Kokkos atom_vec styles
|
2019-05-21 09:21:55 -06:00 |
|
|
|
82b50706bd
|
Commit2 JT 052019
- some corrections in the examples
- deleted an old doc files (now redundant)
|
2019-05-20 22:09:59 -06:00 |
|
|
|
e90eed9120
|
Commit JT 052019
- deleted old doc
- renamed new doc files
|
2019-05-20 21:48:05 -06:00 |
|
|
|
5f2f7d1575
|
Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin
|
2019-05-20 21:35:52 -06:00 |
|
|
|
3e60ec9be1
|
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
|
2019-05-20 21:35:16 -06:00 |
|
|
|
d0c6484fb0
|
add false positive
|
2019-05-20 15:15:51 -04:00 |
|
|
|
0349e9fee9
|
update/correct list of example folders
|
2019-05-20 15:08:33 -04:00 |
|
|
|
55116db8fb
|
avoid segfault and print more meaningful error message with empty lines in coeff sections
|
2019-05-20 14:15:04 -04:00 |
|
|
|
1041934568
|
Fix bug in pair_eam_alloy_kokkos and pair_eam_fs_kokkos
|
2019-05-20 10:01:40 -06:00 |
|
|
|
50082c287d
|
sphinxcontrib-spelling has been updated for Sphinx 2.x. remove enforcing to use old version
|
2019-05-18 15:41:38 -04:00 |
|
|
|
e3823a521c
|
remove leftover references to removed MEAM package
|
2019-05-18 15:36:13 -04:00 |
|
|
|
dc8b43a95f
|
update docs and sources and for changes in this branch
|
2019-05-18 15:16:10 -04:00 |
|
|
|
601746b565
|
restore lost changes to fix gpu from upstream
|
2019-05-18 13:09:25 -04:00 |
|
|
|
35bb2ac2a3
|
fix typo
|
2019-05-18 09:25:20 -04:00 |
|
|
|
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 |
|
|
|
c7eb9a8626
|
there really isn't a problem with calling this compute multiple times
|
2019-05-17 15:26:35 -04:00 |
|
|
|
803e0631c5
|
Added bispectrum compute
|
2019-05-16 22:11:06 -06:00 |
|
|
|
51a6bfd579
|
Added bispectrum compute
|
2019-05-16 22:01:45 -06:00 |
|
|
|
5b71b3fc57
|
Added bispectrum compute
|
2019-05-16 21:51:24 -06:00 |
|
|
|
e2ed9330b7
|
Merge branch 'master' into team_opt
|
2019-05-16 12:31:26 -06:00 |
|
|
|
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 |
|
|
|
fb8d31422d
|
fix typo
|
2019-05-16 09:06:17 -04:00 |
|
|
|
27a2d0cbd4
|
add option to restrict coordination number by group
|
2019-05-16 08:55:03 -04:00 |
|
|
|
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 |
|
|
|
98d9c45ad9
|
compute_bispectrum
|
2019-05-15 17:18:24 -06:00 |
|
