f386598c54
restore missing links
2020-01-31 16:39:09 -05:00
b35c271a12
spelling error
2020-01-31 16:31:42 -05:00
aefaab5769
readme for user-misc
2020-01-31 16:00:16 -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
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# Conflicts:
# doc/src/Howto_client_server.rst
# doc/src/server_md.txt
2020-01-31 15:56:25 -05:00
14dfe53837
doc edit
2020-01-31 15:54:01 -05:00
97addd2bee
Merge branch 'master' into doc-remove-redundant-links
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# Conflicts:
# doc/src/min_modify.rst
# doc/src/min_style.rst
# doc/src/minimize.rst
2020-01-31 15:39:25 -05:00
035fba10e5
fixed special_bonds requirements
2020-01-31 15:33:59 -05:00
947827fe1f
Merge pull request #1052 from jguenole/adaptglok
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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
9e8806bd22
Addition to lib/gpu/README for HIP
2020-01-31 21:26:52 +03:00
923ccaaff9
fixed error handling
2020-01-31 12:56:02 -05:00
6bb30a3312
revised doc for bond_style special
2020-01-31 12:26:00 -05:00
b524db88a3
Merge remote-tracking branch 'github/master' into adaptglok
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# Conflicts:
# doc/src/min_modify.rst
2020-01-31 12:24:59 -05:00
56ff70de70
Merge pull request #1860 from akohlmey/collected-small-changes
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Collected small changes for next patch release
2020-01-31 12:21:17 -05:00
39188da85b
Merge pull request #1857 from ohenrich/user-cgdna
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USER-CGDNA: Increased tolerance for fatal error in FENE bond
2020-01-31 12:20:57 -05:00
9b3a93d222
add bond_style special to the list
2020-01-31 11:30:41 -05:00
860e67873c
rename lmp_restart.h to lmprestart.h to avoid confusing it with lmp_<machine> files
2020-01-31 11:18:08 -05:00
710929da1d
Merge pull request #1861 from akohlmey/doc-link-escape-removal
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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
c021a2d185
multiple consistency improvements for restart files
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- make defines and enumerators automatically consistent by moving them to a shared header file
- change VERSION_NUMERIC to FORMAT_REVISION (and corresponding function names)
- new class member revision in ReadRestart class to allow backward compatibility
- step current FORMAT_REVISION to 1
- write the magic string a the end of each restart
- add a check, that skips to the end of a file and checks for the magic string and then returns
but do this only if FORMAT_REVISION is 1 or larger for backward compatibility
2020-01-31 10:49:59 -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
950300c86a
Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom
2020-01-30 14:28:10 -07:00
d34f9af291
fixed bug with writing of data file velocities
2020-01-30 14:27:45 -07:00
9fade740fb
Fix issue with Kokkos FFT_CUFFT
2020-01-30 13:27:36 -07:00
58a03f12eb
draft doc page for bond_style special
2020-01-30 15:25:55 -05:00
a50563d582
Fix issue with Kokkos FFTW3
2020-01-30 13:03:15 -07:00
ddfdabf189
added bond style special
2020-01-30 14:16:59 -05:00
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
a35dc180bd
bond/react: dihedral reaction constraint
2020-01-30 00:28:59 -07:00
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
0613790b6b
support having the keyword special multiple times after pair in pair_modify
2020-01-29 17:23:11 -05:00
