|
|
1827ce1d32
|
update dynamical_matrix docs
|
2020-02-03 09:01:31 -05:00 |
|
|
|
73364404a1
|
Step version strings for next patch release
|
2020-02-03 07:18:31 -05:00 |
|
|
|
ecf30b47a0
|
Convert and revise a few more files (minimize, neb, tricilinic)
|
2020-02-02 22:35:39 -05:00 |
|
|
|
fde2a59b0e
|
update documentation for contributing files and building the manual to using rst files
|
2020-02-02 19:05:35 -05:00 |
|
|
|
5b557ca4c8
|
remove references to .txt files for building the documentation
|
2020-02-02 18:50:49 -05:00 |
|
|
|
8ef3d77724
|
Convert documentation of improper styles from images to mathjax
|
2020-02-02 18:22:40 -05:00 |
|
|
|
949f88eb65
|
Convert documentation of dihedral styles from images to mathjax
|
2020-02-02 17:22:54 -05:00 |
|
|
|
bbf229e8cc
|
Merge pull request #1866 from YunxingZuo/master
add SNAP and quadratic SNAP potentials for six elemental systems
|
2020-02-02 06:55:09 -05:00 |
|
|
|
0a10f5567a
|
correct potential file format to be compatible with latest lammps
|
2020-01-31 21:04:03 -08:00 |
|
|
|
01a6608fb6
|
add SNAP and quadratic SNAP potentials for six elemental systems
|
2020-01-31 19:30:02 -08:00 |
|
|
|
2b6a022309
|
Merge branch 'master' into fft-consistency
|
2020-01-31 20:51:58 -05:00 |
|
|
|
dd91d519e1
|
Merge pull request #1703 from jboschen/nwchem
add NWChem wrapper to client/server mode for AIMD
|
2020-01-31 20:50:51 -05:00 |
|
|
|
5983c2a87d
|
Merge pull request #1864 from akohlmey/doc-remove-redundant-links
More documentation ReStructuredText cleanup
|
2020-01-31 17:32:51 -05:00 |
|
|
|
472fe8216f
|
address spelling errors
|
2020-01-31 16:54:27 -05:00 |
|
|
|
b66717d8cb
|
add one more missing link
|
2020-01-31 16:40:41 -05:00 |
|
|
|
a9a2a9fef9
|
provide updated information on how to report bugs on github or via e-mail
|
2020-01-31 16:39:34 -05:00 |
|
|
|
f386598c54
|
restore missing links
|
2020-01-31 16:39:09 -05:00 |
|
|
|
1a4e6228a2
|
add false positive
|
2020-01-31 15:59:26 -05:00 |
|
|
|
21a80e9b50
|
fix typo
|
2020-01-31 15:57:52 -05:00 |
|
|
|
8fd2ab78f1
|
Merge branch 'master' into nwchem
# Conflicts:
# doc/src/Howto_client_server.rst
# doc/src/server_md.txt
|
2020-01-31 15:56:25 -05:00 |
|
|
|
97addd2bee
|
Merge branch 'master' into doc-remove-redundant-links
# Conflicts:
# doc/src/min_modify.rst
# doc/src/min_style.rst
# doc/src/minimize.rst
|
2020-01-31 15:39:25 -05:00 |
|
|
|
947827fe1f
|
Merge pull request #1052 from jguenole/adaptglok
Optimized implementation of FIRE
|
2020-01-31 15:24:00 -05:00 |
|
|
|
0f37e641eb
|
restore one global definition of previously removed links, that are still in use
|
2020-01-31 14:09:12 -05:00 |
|
|
|
3169ef772b
|
delete superfluous horizontal line plus preceding empty lines at the end of doc files
|
2020-01-31 14:06:14 -05:00 |
|
|
|
cdf2f66c0a
|
delete empty lines at the end of files
|
2020-01-31 14:03:52 -05:00 |
|
|
|
ce10fd01a8
|
remove redundant/obsolete link definitions
|
2020-01-31 14:00:53 -05:00 |
|
|
|
b524db88a3
|
Merge remote-tracking branch 'github/master' into adaptglok
# Conflicts:
# doc/src/min_modify.rst
|
2020-01-31 12:24:59 -05:00 |
|
|
|
56ff70de70
|
Merge pull request #1860 from akohlmey/collected-small-changes
Collected small changes for next patch release
|
2020-01-31 12:21:17 -05:00 |
|
|
|
39188da85b
|
Merge pull request #1857 from ohenrich/user-cgdna
USER-CGDNA: Increased tolerance for fatal error in FENE bond
|
2020-01-31 12:20:57 -05:00 |
|
|
|
710929da1d
|
Merge pull request #1861 from akohlmey/doc-link-escape-removal
Documentation link formatting cleanup and fixup
|
2020-01-31 11:00:27 -05:00 |
|
|
|
6424883daf
|
apply revisions suggested by @sjplimp
|
2020-01-31 10:52:31 -05:00 |
|
|
|
82aab36898
|
reset array size since we don't use the last element anymore
|
2020-01-31 09:59:35 -05:00 |
|
|
|
2069c7a5fd
|
correct incorrect bugfix
|
2020-01-31 09:58:04 -05:00 |
|
|
|
31c4833707
|
correct out-of-bounds array access in RanMars::select_subset()
|
2020-01-31 09:51:23 -05:00 |
|
|
|
ed628a2de7
|
remove some more unneeded backslash escapes and fix up a few more doc links
|
2020-01-31 09:01:26 -05:00 |
|
|
|
82286702cb
|
switch OpenMP pragma to default(shared), so it is compatible with all OpenMP standard versions
|
2020-01-31 08:32:14 -05:00 |
|
|
|
bc3807aa4b
|
Fix sign of forces in AO mode, update h2o examples
|
2020-01-31 00:42:00 -06:00 |
|
|
|
e4cf0a07a0
|
remove more \_ escapes from doc anchors and a bunch of other issues found in the process
|
2020-01-31 00:45:13 -05:00 |
|
|
|
bb94303e73
|
remove backslash escapes from link anchors
|
2020-01-30 17:04:09 -05:00 |
|
|
|
c732ccc0f8
|
remove trailing whitespace
|
2020-01-30 17:02:06 -05:00 |
|
|
|
f872d374a0
|
Merge branch 'adaptglok' of github.com:jguenole/lammps into adaptglok
|
2020-01-30 17:00:10 -05:00 |
|
|
|
6369ab230e
|
make inclusion guard defines consistent with LAMMPS and avoid redefinition of MAX()
|
2020-01-30 16:56:02 -05:00 |
|
|
|
9fade740fb
|
Fix issue with Kokkos FFT_CUFFT
|
2020-01-30 13:27:36 -07:00 |
|
|
|
a50563d582
|
Fix issue with Kokkos FFTW3
|
2020-01-30 13:03:15 -07:00 |
|
|
|
4ea9dea19c
|
More Kokkos FFT refactor
|
2020-01-30 12:04:57 -07:00 |
|
|
|
292fc77dce
|
correct broken links to commands
|
2020-01-30 12:55:59 -05:00 |
|
|
|
eb7958d04c
|
update documentation for pair_modify to reflect code changes and clarify the use of special
|
2020-01-30 12:55:25 -05:00 |
|
|
|
ef30d0ed7b
|
Add missing endif
|
2020-01-29 17:32:25 -07:00 |
|
|
|
f8e2543c44
|
Move FFT data types out of kokkos_type.h
|
2020-01-29 17:15:47 -07:00 |
|
|
|
1851a9f7d4
|
Refactor Kokkos FFT_DATA
|
2020-01-29 16:21:33 -07:00 |
|
