|
|
c47245c629
|
update/correct lammps executable manpage
|
2020-02-14 10:33:08 +01:00 |
|
|
|
f70e39c366
|
update fix ave/correlate/long docs to include info about limitations in output options vs. ave/correlate
|
2020-02-14 09:30:06 +01:00 |
|
|
|
076c28538c
|
Merge branch 'read_dump_item_time' of https://github.com/mkanski/lammps into collected-small-fixes
|
2020-02-13 13:13:24 -05:00 |
|
|
|
9e35b85335
|
Merge remote-tracking branch 'github/master' into collected-small-fixes
|
2020-02-13 13:13:12 -05:00 |
|
|
|
7c62bce7d9
|
Enable reading dump file with ITEM:TIME
|
2020-02-13 18:13:22 +01:00 |
|
|
|
5d467bcc74
|
Merge pull request #1876 from Vsevak/tip4p_gpu_sharedtypes
TIP4P GPU kernel: shared memory optimization
|
2020-02-12 11:11:17 -05:00 |
|
|
|
10a76affd4
|
Merge pull request #1877 from ellio167/openkim-models-docs
Add openkim-models install instructions
|
2020-02-12 11:08:25 -05:00 |
|
|
|
cf67c16fcb
|
Add openkim-models install instructions
|
2020-02-11 22:33:56 -06:00 |
|
|
|
d024b3d340
|
Add shared memory optimization
|
2020-02-12 01:35:44 +03:00 |
|
|
|
ed9c8b4ea0
|
reset Modify::n_timeflag in post_run() so we won't skip computes defined between runs
|
2020-02-11 00:30:09 -05:00 |
|
|
|
23b7adc9b2
|
we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set
|
2020-02-11 00:06:41 -05:00 |
|
|
|
ec3e687b0c
|
fix bug in set type/ratio when operating on subsets
|
2020-02-10 16:22:23 -05:00 |
|
|
|
f0935feabe
|
Merge pull request #1868 from akohlmey/next_patch_version
Step version strings for next patch release
patch_4Feb2020
|
2020-02-03 11:50:12 -05:00 |
|
|
|
966bc626fc
|
Merge pull request #1858 from akohlmey/fft-consistency
Improved consistency and thread support in FFTs
|
2020-02-03 11:14:16 -05:00 |
|
|
|
f95428ee5e
|
Merge pull request #1867 from akohlmey/doc-convert-to-mathjax
Convert more documentation to use embedded math expressions
|
2020-02-03 11:11:33 -05:00 |
|
|
|
b71e41dc8a
|
minor fixes
|
2020-02-03 10:48:04 -05:00 |
|
|
|
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 |
|
