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19805 Commits

Author SHA1 Message Date
Axel Kohlmeyer 1827ce1d32
update dynamical_matrix docs 2020-02-03 09:01:31 -05:00
Axel Kohlmeyer 73364404a1
Step version strings for next patch release 2020-02-03 07:18:31 -05:00
Axel Kohlmeyer ecf30b47a0
Convert and revise a few more files (minimize, neb, tricilinic) 2020-02-02 22:35:39 -05:00
Axel Kohlmeyer fde2a59b0e
update documentation for contributing files and building the manual to using rst files 2020-02-02 19:05:35 -05:00
Axel Kohlmeyer 5b557ca4c8
remove references to .txt files for building the documentation 2020-02-02 18:50:49 -05:00
Axel Kohlmeyer 8ef3d77724
Convert documentation of improper styles from images to mathjax 2020-02-02 18:22:40 -05:00
Axel Kohlmeyer 949f88eb65
Convert documentation of dihedral styles from images to mathjax 2020-02-02 17:22:54 -05:00
Axel Kohlmeyer 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
YunxingZuo 0a10f5567a correct potential file format to be compatible with latest lammps 2020-01-31 21:04:03 -08:00
YunxingZuo 01a6608fb6 add SNAP and quadratic SNAP potentials for six elemental systems 2020-01-31 19:30:02 -08:00
Axel Kohlmeyer 2b6a022309
Merge branch 'master' into fft-consistency 2020-01-31 20:51:58 -05:00
Axel Kohlmeyer 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
Axel Kohlmeyer 5983c2a87d
Merge pull request #1864 from akohlmey/doc-remove-redundant-links 
More documentation ReStructuredText cleanup
 2020-01-31 17:32:51 -05:00
Axel Kohlmeyer 472fe8216f
address spelling errors 2020-01-31 16:54:27 -05:00
Axel Kohlmeyer b66717d8cb
add one more missing link 2020-01-31 16:40:41 -05:00
Axel Kohlmeyer a9a2a9fef9
provide updated information on how to report bugs on github or via e-mail 2020-01-31 16:39:34 -05:00
Axel Kohlmeyer f386598c54
restore missing links 2020-01-31 16:39:09 -05:00
Axel Kohlmeyer 1a4e6228a2
add false positive 2020-01-31 15:59:26 -05:00
Axel Kohlmeyer 21a80e9b50
fix typo 2020-01-31 15:57:52 -05:00
Axel Kohlmeyer 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
Axel Kohlmeyer 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
Axel Kohlmeyer 947827fe1f
Merge pull request #1052 from jguenole/adaptglok 
Optimized implementation of FIRE
 2020-01-31 15:24:00 -05:00
Axel Kohlmeyer 0f37e641eb
restore one global definition of previously removed links, that are still in use 2020-01-31 14:09:12 -05:00
Axel Kohlmeyer 3169ef772b
delete superfluous horizontal line plus preceding empty lines at the end of doc files 2020-01-31 14:06:14 -05:00
Axel Kohlmeyer cdf2f66c0a
delete empty lines at the end of files 2020-01-31 14:03:52 -05:00
Axel Kohlmeyer ce10fd01a8
remove redundant/obsolete link definitions 2020-01-31 14:00:53 -05:00
Axel Kohlmeyer b524db88a3
Merge remote-tracking branch 'github/master' into adaptglok 
# Conflicts:
#	doc/src/min_modify.rst
 2020-01-31 12:24:59 -05:00
Axel Kohlmeyer 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
Axel Kohlmeyer 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
Axel Kohlmeyer 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
Axel Kohlmeyer 6424883daf
apply revisions suggested by @sjplimp 2020-01-31 10:52:31 -05:00
Axel Kohlmeyer 82aab36898
reset array size since we don't use the last element anymore 2020-01-31 09:59:35 -05:00
Axel Kohlmeyer 2069c7a5fd
correct incorrect bugfix 2020-01-31 09:58:04 -05:00
Axel Kohlmeyer 31c4833707
correct out-of-bounds array access in RanMars::select_subset() 2020-01-31 09:51:23 -05:00
Axel Kohlmeyer ed628a2de7
remove some more unneeded backslash escapes and fix up a few more doc links 2020-01-31 09:01:26 -05:00
Axel Kohlmeyer 82286702cb
switch OpenMP pragma to default(shared), so it is compatible with all OpenMP standard versions 2020-01-31 08:32:14 -05:00
jboschen bc3807aa4b Fix sign of forces in AO mode, update h2o examples 2020-01-31 00:42:00 -06:00
Axel Kohlmeyer 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
Axel Kohlmeyer bb94303e73
remove backslash escapes from link anchors 2020-01-30 17:04:09 -05:00
Axel Kohlmeyer c732ccc0f8
remove trailing whitespace 2020-01-30 17:02:06 -05:00
Axel Kohlmeyer f872d374a0
Merge branch 'adaptglok' of github.com:jguenole/lammps into adaptglok 2020-01-30 17:00:10 -05:00
Axel Kohlmeyer 6369ab230e
make inclusion guard defines consistent with LAMMPS and avoid redefinition of MAX() 2020-01-30 16:56:02 -05:00
Stan Moore 9fade740fb Fix issue with Kokkos FFT_CUFFT 2020-01-30 13:27:36 -07:00
Stan Moore a50563d582 Fix issue with Kokkos FFTW3 2020-01-30 13:03:15 -07:00
Stan Moore 4ea9dea19c More Kokkos FFT refactor 2020-01-30 12:04:57 -07:00
Axel Kohlmeyer 292fc77dce
correct broken links to commands 2020-01-30 12:55:59 -05:00
Axel Kohlmeyer eb7958d04c
update documentation for pair_modify to reflect code changes and clarify the use of special 2020-01-30 12:55:25 -05:00
Stan Moore ef30d0ed7b Add missing endif 2020-01-29 17:32:25 -07:00
Stan Moore f8e2543c44 Move FFT data types out of kokkos_type.h 2020-01-29 17:15:47 -07:00
Stan Gerald Moore 1851a9f7d4 Refactor Kokkos FFT_DATA 2020-01-29 16:21:33 -07:00