Axel Kohlmeyer
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669ae02a85
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apply pattern to ignore OPT package sources
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2018-02-06 16:57:27 +01:00 |
Steve Plimpton
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fa4c7fc664
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Merge pull request #781 from wmbrownIntel/user-intel-2018u1p2
USER-INTEL: Adding missing backslash for two Makefiles using Intel co…
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2018-02-02 14:51:23 -07:00 |
Steve Plimpton
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401bfc52e1
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Merge pull request #798 from akohlmey/always-use-internal-xdr
Replace OS provided XDR support with bundled code
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2018-02-02 14:47:40 -07:00 |
Steve Plimpton
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984fda5e78
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Merge pull request #797 from akohlmey/multifile-restart-bugfix
Address bug in multifile restart writing with step number included
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2018-02-02 14:47:09 -07:00 |
Steve Plimpton
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196b3c81ef
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Merge pull request #796 from akohlmey/create-bonds-sanity-check
Sanity check on created/read-in bonds/angles/dihedrals/impropers
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2018-02-02 14:46:46 -07:00 |
Steve Plimpton
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f4a79b4d8e
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Merge pull request #794 from akohlmey/tersoff-fixes
Consistent checking of Tersoff potential parameters
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2018-02-02 14:46:11 -07:00 |
Steve Plimpton
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7441b062e9
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Merge pull request #792 from pastewka/18_dump_nc1
Dumping to multiple files failed with an error message complaining about a missing 'append yes' option.
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2018-02-02 14:45:52 -07:00 |
Steve Plimpton
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10d80ba9c3
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Merge pull request #791 from akohlmey/charmm-cmap-docs-reference
Update CMAP related docs and rebuild example input decks
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2018-02-02 14:44:58 -07:00 |
Steve Plimpton
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5383035828
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Merge pull request #787 from akohlmey/user-atc-dep
Make the USER-ATC package depend on MANYBODY
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2018-02-02 14:44:36 -07:00 |
Steve Plimpton
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dc4dd1591f
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Merge pull request #785 from jrgissing/imp_dihed_print
modifications to correctly print modified dihedrals, impropers
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2018-02-02 14:44:15 -07:00 |
Steve Plimpton
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e4a1826dee
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Merge pull request #783 from numericalfreedom/lammps-doxygen
Added double quotes to a word in Section_tools.txt file
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2018-02-02 14:41:56 -07:00 |
Steve Plimpton
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160edc9532
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Merge pull request #782 from hheenen/user-mofff-contribution
User mofff contribution
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2018-02-02 14:41:28 -07:00 |
Steve Plimpton
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553b3ff69a
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Merge pull request #778 from athomps/fix_gcmc_segfault_fix
Fixed recent segfault in fix gcmc and added mcmoves keyword
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2018-02-02 14:40:14 -07:00 |
Steve Plimpton
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2913d3da60
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Merge pull request #777 from lammps/fix_prop_atom
Fix bug in FixPropertyAtom
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2018-02-02 14:39:42 -07:00 |
Steve Plimpton
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4af14becb5
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Merge pull request #710 from rpleite/add-pair-ufm
Add the UFM pair potential - (GPU/OPT/OMP)
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2018-02-02 14:38:28 -07:00 |
Axel Kohlmeyer
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85fdf9eaba
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make links to papers unique across files
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2018-02-02 10:10:27 +01:00 |
Axel Kohlmeyer
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2ff278defa
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fully integrate ufm into documentation
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2018-02-02 10:02:44 +01:00 |
Axel Kohlmeyer
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bfcb71a8be
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add package file to .gitignore
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2018-02-02 09:27:09 +01:00 |
Axel Kohlmeyer
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c3d1cee5f9
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try to use OS-provided (and obsoleted) RPC headers for XDR. always use bundled code
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2018-02-02 09:23:02 +01:00 |
Axel Kohlmeyer
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3e0cb9b463
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rename examples to match usual naming conventions and add reference output.
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2018-02-01 18:56:10 +01:00 |
Axel Kohlmeyer
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b70149e86a
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include added docpages in toctrees for sphinx
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2018-02-01 18:50:25 +01:00 |
Axel Kohlmeyer
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080ce422ae
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correct incorrect reference
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2018-02-01 18:40:28 +01:00 |
Axel Kohlmeyer
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cc54848f7b
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adapt to current manual conventions
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2018-02-01 18:40:17 +01:00 |
Axel Kohlmeyer
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090ce7cecb
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remove tab char
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2018-02-01 18:19:37 +01:00 |
Axel Kohlmeyer
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3bc1c6b59e
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Address bug in multifile restart writing with step number included
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2018-02-01 14:25:55 +01:00 |
Axel Kohlmeyer
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38715d7f85
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do not allow illegal combination of atom IDs in data files for bonds/angles/dihedrals/impropers
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2018-01-31 06:08:04 -05:00 |
Axel Kohlmeyer
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54a3096278
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do not allow single bond/angle/dihedral definitions with illegal atom ID combinations
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2018-01-31 05:59:19 -05:00 |
Axel Kohlmeyer
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17d98d0915
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make checking for tersoff parameters consistent across all implementations
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2018-01-30 04:53:57 -05:00 |
Lars Pastewka
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9cf4ac8b7c
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DOC: Added netcdf and netcdf/mpiio to dump style supporting atom attributes.
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2018-01-28 14:24:28 +01:00 |
Lars Pastewka
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4e4fd5f07c
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BUG: Dumping to multiple files failed with an error message complaining about a missing 'append yes' option.
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2018-01-28 14:23:05 +01:00 |
Axel Kohlmeyer
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9fd1e47968
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ignore generated/copied files
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2018-01-28 06:24:03 -05:00 |
Axel Kohlmeyer
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6753977837
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recreate 1ac7 input deck with up to date tools and LAMMPS binary.
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2018-01-28 06:23:09 -05:00 |
Axel Kohlmeyer
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031812b2bf
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recreate 1gb1 input deck with CMAP included.
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2018-01-28 06:22:03 -05:00 |
Axel Kohlmeyer
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cf8dae5ef3
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explain position of fix cmap command in input for data and restart files
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2018-01-28 06:20:03 -05:00 |
Axel Kohlmeyer
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ba68548e38
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clarify ch2lmp commands purpose in tools section
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2018-01-28 06:19:33 -05:00 |
Axel Kohlmeyer
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448c9c8d8a
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add a dependency on PairEAM/MANYBODY for installing USER-ATC
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2018-01-23 16:27:06 +01:00 |
jrgissing
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d2da49cdf9
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modifications to correctly print modified dihedrals, impropers
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2018-01-22 23:56:11 -07:00 |
Dr. Nandor Tamaskovics
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e72faf3d7f
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Added double quotes to a word in Section_tools.txt file in order to activate
Sphinx hyperlink.
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2018-01-21 20:55:04 +01:00 |
Christoph Junghans
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3f967e3d84
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cmake: add USER-MOFFF
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2018-01-21 08:10:38 -07:00 |
Hendrik Heenen
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5212e95787
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added src/USER-MOFFF/README
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2018-01-21 13:34:02 +01:00 |
Hendrik Heenen
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f7e2bf239f
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Added MOF-FF src, doc and example files
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2018-01-21 11:40:48 +01:00 |
Michael Brown
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a802b750a6
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USER-INTEL: Adding missing backslash for two Makefiles using Intel compiler.
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2018-01-17 21:59:37 -08:00 |
Aidan Thompson
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9bb7f1ddf6
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Fixed recent segfault in fix gcmc and added mcmoves keyword
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2018-01-17 13:45:15 -07:00 |
Steven J Plimpton
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5e9d257ec2
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patch 17Jan18
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2018-01-17 13:00:48 -07:00 |
Stan Moore
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415a55bc3e
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Fix bug in fix_property_atom
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2018-01-17 10:41:56 -07:00 |
Steve Plimpton
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e1e6825eb2
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Merge pull request #776 from numericalfreedom/lammps-tools-doxygen
Small character corrections to the file Developer.dox.lammps
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2018-01-17 07:34:18 -07:00 |
Steve Plimpton
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88a2f9fcc6
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Merge pull request #775 from wmbrownIntel/user-intel-2018u1
USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2…
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2018-01-17 07:34:08 -07:00 |
Steve Plimpton
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480d7dd6ce
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Merge pull request #774 from lammps/neigh-tweak
small changes to recent PR to standardize with other npair styles
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2018-01-17 07:33:46 -07:00 |
Dr. Nandor Tamaskovics
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9b12984378
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Small correction in image caption in Developer.dox.lammps
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2018-01-17 14:46:44 +01:00 |
Dr. Nandor Tamaskovics
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8d29f64236
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Small character corrections to the file Developer.dox.lammps
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2018-01-17 14:05:30 +01:00 |