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3287f1cddc
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fully integrate fix widom into manual. fix some style issues and reindent
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2020-07-15 20:54:17 -04:00 |
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94464f5390
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Merge branch 'master' into widom
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2020-07-15 20:46:39 -04:00 |
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581d47a10a
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move fix widom from USER-MISC to MC package
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2020-07-15 20:46:31 -04:00 |
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181b7cf34f
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Merge branch 'master' into write-bonus-data
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2020-07-15 18:14:49 -04:00 |
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0105d1caa5
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Merge pull request #2212 from akohlmey/compute-chunk-scalar
Get number of chunks from compute chunk/atom
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2020-07-15 18:13:48 -04:00 |
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1021f5753b
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Merge pull request #2218 from lammps/reset-molecules
new reset_mol_ids command
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2020-07-15 18:09:02 -04:00 |
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dee38c26b3
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Changed paragraph as per request
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2020-07-15 22:51:51 +01:00 |
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73a076daf3
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don't set CMAKE_TUNE_FLAGS to anything by default
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2020-07-15 16:19:48 -04:00 |
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bf37e6aae1
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Merge branch 'master' into write-bonus-data
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2020-07-15 15:20:34 -04:00 |
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28ee835103
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Update fix_widom.rst
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2020-07-15 20:35:15 +02:00 |
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41a7557cc9
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first attempt of a documentation file
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2020-07-15 18:53:04 +02:00 |
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a082895b90
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update CMake script for GPU package to include handling of Arch 8.0 and CUDA 11
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2020-07-15 11:08:06 -04:00 |
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d37bb0fd6f
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update intel compiler requirements and document alignment issues
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2020-07-14 16:24:17 -04:00 |
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449d7be8f8
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updated rules for rounded body particles
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2020-07-14 13:25:17 -06:00 |
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5a73b1de98
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fix typo, reformat paragraph
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2020-07-13 21:48:15 -04:00 |
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e941670f2c
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Commit modif biquad
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2020-07-13 14:43:14 -06:00 |
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1c5c2d8f22
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Merge branch 'master' into reset-molecules
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2020-07-12 20:36:34 -04:00 |
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031cae8e49
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Fixed spelling errors
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2020-07-11 20:31:38 -06:00 |
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095c6a9850
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Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP
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2020-07-11 19:01:16 -06:00 |
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25e54bd68e
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Merge branch 'master' into write-bonus-data
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2020-07-11 18:31:44 -04:00 |
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8396ade280
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update information about the ubuntu binaries to recommend the new stable packages
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2020-07-10 22:50:47 -04:00 |
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64dad33c12
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whitespace fixes
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2020-07-10 18:22:11 -04:00 |
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92d225a68c
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write_data support for body style rounded/polyhedron
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2020-07-10 16:17:07 -06:00 |
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9b3ffa5487
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enables body style rounded/polygon to write to data files
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2020-07-10 10:42:36 -06:00 |
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df63d4147d
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Merge branch 'reset-molecules' into write-bonus-data
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2020-07-10 10:25:08 -04:00 |
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9ec77585ea
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make compress yes the default
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2020-07-09 20:46:45 -04:00 |
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e0e24799c2
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simplify formulations a little bit. update example command lines
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2020-07-09 19:52:49 -04:00 |
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9e83279887
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minor adjustments to new reset_mol_ids command
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2020-07-09 15:40:24 -06:00 |
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a98d21f002
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Added gradgradflag option to compute mliap
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2020-07-07 20:43:40 -06:00 |
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a7369e76cd
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Added gradgradflag option to compute mliap
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2020-07-07 20:42:03 -06:00 |
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e459ee8a58
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whitespace fixes
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2020-07-07 20:25:59 -04:00 |
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6239a579e8
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clarify units for energy terms with angles
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2020-07-07 15:19:17 -06:00 |
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fd95fc98c5
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add support for auto offset and singlezero option
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2020-07-07 17:14:29 -04:00 |
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d3853af4be
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add singlezero keyword to compute fragment/atom to give all single non-bonded atoms an ID of 0
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2020-07-07 17:13:43 -04:00 |
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5c59f6af87
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Merge branch 'reset-molecules' of github.com:lammps/lammps into reset-molecules
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2020-07-07 13:48:25 -04:00 |
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94e9b3bc82
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rename reset_ids command to reset_atom_ids
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2020-07-07 13:32:00 -04:00 |
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0944eda391
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final details for offset keyword added to reset_mol_ids
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2020-07-07 09:07:48 -06:00 |
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7870a89133
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added note to doc page
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2020-07-07 08:48:24 -06:00 |
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fcc6ed3a58
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add offset option to reset_mol_ids command
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2020-07-07 08:37:48 -06:00 |
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91a8df1903
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Modified files according to request
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2020-07-06 20:20:28 +01:00 |
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836570ec26
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update docs
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2020-07-06 14:12:37 -04:00 |
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58cd6a160c
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Merge branch 'master' into reset-molecules
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2020-07-06 14:07:48 -04:00 |
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a1011b606e
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new reset_mol_ids command
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2020-07-06 10:50:34 -06:00 |
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2977a8aa15
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Merge pull request #2211 from athomps/compute-mliap
Add compute style mliap to MLIAP package
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2020-07-06 12:47:41 -04:00 |
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d768069cfe
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Merge pull request #2205 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2020-07-06 12:46:16 -04:00 |
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5d0800beef
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Merge pull request #2204 from rbberger/doc-changes
Documentation Changes: split pair_lj.rst
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2020-07-06 12:19:06 -04:00 |
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47d77530e2
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updated as requested by @sjplimp
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2020-07-06 11:45:16 -04:00 |
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022252dde0
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add a paragraph to the output howto explaining how ambiguity is resolved
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2020-07-06 11:13:23 -04:00 |
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14321d1fa0
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add option to compute chunk/atom to access the number of chunks as a global scalar
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2020-07-03 22:19:44 -04:00 |
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c3f8644613
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Merge branch 'master' into compute-mliap
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2020-07-03 14:26:38 -06:00 |
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