7e78738c73
patch 5Feb18
2018-02-09 14:26:21 -07:00
401bfc52e1
Merge pull request #798 from akohlmey/always-use-internal-xdr
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Replace OS provided XDR support with bundled code
2018-02-02 14:47:40 -07:00
7441b062e9
Merge pull request #792 from pastewka/18_dump_nc1
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Dumping to multiple files failed with an error message complaining about a missing 'append yes' option.
2018-02-02 14:45:52 -07:00
10d80ba9c3
Merge pull request #791 from akohlmey/charmm-cmap-docs-reference
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Update CMAP related docs and rebuild example input decks
2018-02-02 14:44:58 -07:00
e4a1826dee
Merge pull request #783 from numericalfreedom/lammps-doxygen
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Added double quotes to a word in Section_tools.txt file
2018-02-02 14:41:56 -07:00
160edc9532
Merge pull request #782 from hheenen/user-mofff-contribution
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User mofff contribution
2018-02-02 14:41:28 -07:00
553b3ff69a
Merge pull request #778 from athomps/fix_gcmc_segfault_fix
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Fixed recent segfault in fix gcmc and added mcmoves keyword
2018-02-02 14:40:14 -07:00
4af14becb5
Merge pull request #710 from rpleite/add-pair-ufm
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Add the UFM pair potential - (GPU/OPT/OMP)
2018-02-02 14:38:28 -07:00
85fdf9eaba
make links to papers unique across files
2018-02-02 10:10:27 +01:00
2ff278defa
fully integrate ufm into documentation
2018-02-02 10:02:44 +01:00
c3d1cee5f9
try to use OS-provided (and obsoleted) RPC headers for XDR. always use bundled code
2018-02-02 09:23:02 +01:00
b70149e86a
include added docpages in toctrees for sphinx
2018-02-01 18:50:25 +01:00
080ce422ae
correct incorrect reference
2018-02-01 18:40:28 +01:00
cc54848f7b
adapt to current manual conventions
2018-02-01 18:40:17 +01:00
9cf4ac8b7c
DOC: Added netcdf and netcdf/mpiio to dump style supporting atom attributes.
2018-01-28 14:24:28 +01:00
cf8dae5ef3
explain position of fix cmap command in input for data and restart files
2018-01-28 06:20:03 -05:00
ba68548e38
clarify ch2lmp commands purpose in tools section
2018-01-28 06:19:33 -05:00
e72faf3d7f
Added double quotes to a word in Section_tools.txt file in order to activate
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Sphinx hyperlink.
2018-01-21 20:55:04 +01:00
f7e2bf239f
Added MOF-FF src, doc and example files
2018-01-21 11:40:48 +01:00
9bb7f1ddf6
Fixed recent segfault in fix gcmc and added mcmoves keyword
2018-01-17 13:45:15 -07:00
5e9d257ec2
patch 17Jan18
2018-01-17 13:00:48 -07:00
1b91c0eab0
fix typo in docs resulting in broken link
2018-01-16 21:01:25 -05:00
f2c0c4a7d1
Merge branch 'lammps-tools-doxygen' of https://github.com/numericalfreedom/lammps into lammps-tools-doxygen
2018-01-16 18:39:08 +01:00
e07a6d1e34
Merge pull request #768 from akohlmey/collected-doc-fixes
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collected documentation fixes
2018-01-16 09:03:45 -07:00
57dd6c78c1
Merge pull request #761 from stanmoore1/kk_snap
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Kokkos version of Pair SNAP and ZBL
2018-01-16 09:00:52 -07:00
c8b5d83cc7
mention tool/doxygen folder in tools section and refer to README file
2018-01-15 10:43:30 -05:00
61ebf6265a
address some formatting/markup issues reported by Nandor Tamaskovics
2018-01-12 12:50:02 -05:00
190cc78034
add dummy doc files for not-yet-implemented features
2018-01-12 12:29:03 -05:00
5863f115dd
correctly escape 'a_ ' text, which is not a reference unlike 'a_b '
2018-01-12 12:26:50 -05:00
75d259f5ee
improve PDF reader compatibility for the created PDF file.
2018-01-12 12:00:53 -05:00
3b1b9a2cbf
replace non-ASCII quotation marks with ASCII equivalent
2018-01-12 11:30:27 -05:00
275c08453f
Add Kokkos versions of pair_style snap and zbl
2018-01-09 17:03:49 -07:00
91107cc1f3
add a "coeffs" keyword to the info command for debugging "All XXX coeffs are not set" errors.
2018-01-09 12:47:33 -05:00
1bd9e175e9
Merge pull request #749 from akohlmey/collected-bugfixes-and-updates
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Collected bugfixes and updates for the next patch release
2018-01-08 09:20:18 -07:00
cc9b6118b8
Merge pull request #748 from stanmoore1/kk_docs
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Update Kokkos docs
2018-01-08 09:15:36 -07:00
1b51efd6b8
Merge pull request #744 from akohlmey/doc-update
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Documentation build updates
2018-01-08 09:15:02 -07:00
75f1a4f3f0
use filelink.o consistently, since filelink does not work with some compilers, e.g. nvcc
2018-01-04 20:43:53 -05:00
ffc74fca6c
Merge branch 'fix_property_atom_doc_update' of https://github.com/Pakketeretet2/lammps into collected-bugfixes-and-updates
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this closes PR #755
2018-01-04 19:46:31 -05:00
c333401e72
Use bold font instead of underscores for emphasis.
2017-12-25 13:27:14 +01:00
a9e9a2046b
Fixes/clarifies the fix_property_atom docs.
2017-12-25 13:03:18 +01:00
d4f45f4f85
correct set command example in fix property/atom
2017-12-24 17:45:58 -05:00
798d68c607
Edits to accelerate_kokkos.txt
2017-12-18 14:50:33 -07:00
73c55ac4d1
Fix up docs after renaming
2017-12-15 14:06:16 -05:00
2a131d1416
Merge remote-tracking branch 'upstream/master' into fix_python_move
2017-12-15 13:56:54 -05:00
bcc5f49d0b
Rename fix python to fix python/invoke
2017-12-15 13:53:04 -05:00
9a71efc5d5
fix neb bugfix from Emile Maras
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NEB was not working fine when using multiple proc
per replica and the keywords last/efirst or last/efirst/middle
I have corrected this in the enclosed fix_neb.cpp
I also slightly modified the nudging for this free end so that
it would be applied only when the target energy is larger than
the energy. Anyway if the target energy is lower than the energy,
the replica should relax toward the target energy without adding
any nudging.
I also modified the documentation according to this change.
2017-12-13 15:19:46 -05:00
8a93f63de9
Update Kokkos docs
2017-12-13 10:05:53 -07:00
81a1c007ed
correct file name for doc file
2017-12-07 16:39:41 -05:00
0b51e9b2ff
add documentation for fix move/python
2017-12-07 16:36:36 -05:00
4b1bcaa1ae
fix speelink in documentation files
2017-12-07 16:01:02 -05:00
