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8c5ebb3942
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Edit to make auto-merging easier
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2022-10-25 08:34:48 -05:00 |
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dfaff2dc9a
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Pre-emptive edits to ease auto-merging
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2022-10-25 08:30:21 -05:00 |
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ffa0460ca0
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Merge branch 'lammps:develop' into fortran-expansion
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2022-10-24 11:53:19 -05:00 |
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463ff1499c
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Added reminder to fortran/lammps.f90 in sync with tools/swig/lammps.i
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2022-10-24 11:52:51 -05:00 |
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43bd7cfaf4
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Merge pull request #3498 from schererc/develop
Update pair_threebody_table.cpp
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2022-10-24 10:24:45 -04:00 |
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785b46e57b
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Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation
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2022-10-24 01:00:48 -05:00 |
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cd621e74f5
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it is safer to do a >= comparison instead of == for floating point numbers
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2022-10-22 15:03:37 -04:00 |
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94627b3ef7
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remove redundant curly braces
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2022-10-22 14:54:53 -04:00 |
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b96028eaf2
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Update pair_threebody_table.cpp
Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
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2022-10-22 16:38:37 +02:00 |
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2275281c2e
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Fixed double-colon "feature" in sphinx documetnation (theme.css)
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2022-10-21 15:52:39 -05:00 |
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a8670f1ce9
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Fixed potential inconsistency in lmp_error
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2022-10-21 13:44:39 -05:00 |
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fe09f1209e
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Fixed spacing
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2022-10-21 12:41:07 -05:00 |
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3c936d5a2b
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Fixed extract_atom doc
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2022-10-21 12:16:57 -05:00 |
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3cef658789
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Added ":to:" fields to Fortran.rst; edits to :r's for consistency
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2022-10-21 12:10:00 -05:00 |
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6bb3ae83fd
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Fixed typo in Manual.rst
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2022-10-21 10:59:48 -05:00 |
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337d3f0760
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Made module references more uniform
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2022-10-21 10:58:05 -05:00 |
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ed7d608919
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Fixed hyperlinks to LIBLAMMPS in Fortran.rst
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2022-10-21 09:53:07 -05:00 |
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b6287a0fe6
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Tweaks to Fortran docs
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2022-10-21 00:34:24 -05:00 |
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7ce04c8fe1
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Fixed spacing on type lammps fields
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2022-10-21 00:09:17 -05:00 |
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112d616e57
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unit tests for has_style, style_count, and style_name; added them to docs
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2022-10-20 23:22:43 -05:00 |
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60318a5a26
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Refactor Fortran properties test into configuration; implemented several configuration functions and wrote unit tests for them; implemented missing unit tests
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2022-10-20 20:24:59 -05:00 |
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34121e5545
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Implemented decode_image_flags and its unit test; updated documentation
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2022-10-20 00:27:57 -05:00 |
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b51c50294e
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implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them
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2022-10-19 18:40:12 -05:00 |
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9a732ba513
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Fortran implementation of create_atoms + unittests
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2022-10-19 09:56:54 -05:00 |
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b44e353d4a
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Merge pull request #3489 from hammondkd/doc-fixes
Doc fixes (round 4)
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2022-10-17 22:36:55 -04:00 |
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7ac70cedd9
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Merge pull request #3488 from weinbe2/feature/tersoff-tune
Improving stability of the performance of Tersoff/Kokkos across compiler and Kokkos versions
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2022-10-17 21:26:55 -04:00 |
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598e8cc488
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Port changes to other Tersoff styles
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2022-10-17 15:31:34 -06:00 |
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ad048a20d7
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Remove unused variables
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2022-10-17 14:42:09 -06:00 |
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637810515a
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make compute rigid/local consistent with other "possible attributes" docs
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2022-10-17 14:51:10 -05:00 |
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c03f5a42e6
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Merge pull request #3490 from yury-lysogorskiy/upd/refactor-includes
ML-PACE: upd/refactor includes
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2022-10-17 14:12:46 -04:00 |
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57dad8dc39
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Host path needs RangePolicy
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2022-10-17 11:25:01 -06:00 |
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fc8d9207c6
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update Makefile.lammps, too.
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2022-10-17 12:22:28 -04:00 |
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a981843686
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forgot updated Makefile
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2022-10-17 11:51:50 -04:00 |
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677997699d
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more consistency
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2022-10-15 15:35:29 -04:00 |
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9f20347375
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update PACE library for conventional build
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2022-10-15 15:10:01 -04:00 |
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ed59ee6cad
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Merge branch 'ml-pace-include-refactor' into upd/refactor-includes
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2022-10-15 15:07:55 -04:00 |
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c8aea98b20
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Merge branch 'develop' into ml-pace-include-refactor
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2022-10-15 15:05:16 -04:00 |
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4bf1339950
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update pair_pace.cpp / pair_pace_extrapolation.cpp
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2022-10-15 18:23:59 +02:00 |
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2f60db4aba
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Merge remote-tracking branch 'upstream/develop' into upd/refactor-includes
# Conflicts:
# cmake/Modules/Packages/ML-PACE.cmake
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2022-10-15 18:07:07 +02:00 |
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33681b5d84
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WIP: update ML-PACE.cmake
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2022-10-15 18:06:07 +02:00 |
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9e43e9792c
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Fixed a couple more mathbf->boldsymbol errors in fix brownian doc
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2022-10-15 10:47:33 -05:00 |
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09a14d558d
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explicitly select Times New Roman for \textrm, Helvetica for \textsf and Times New Roman for math as well
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2022-10-14 21:27:55 -04:00 |
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2b18f6a3d3
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replace tab
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2022-10-14 21:27:00 -04:00 |
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b586b72ddd
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removed an extra space
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2022-10-14 18:27:21 -05:00 |
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77958b5ef1
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Missed one I->i edit
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2022-10-14 18:04:49 -05:00 |
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e346151271
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Updated docs for fixes bond/break, bond/create, and bond/react for math/etc.
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2022-10-14 17:40:22 -05:00 |
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3d0a7d774a
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Updated docs for fix bocs to match source code and include math
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2022-10-14 16:04:07 -05:00 |
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7550fdc862
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Sphinx conf edit so PDF ToC entries w/ subsections >= 100 work
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2022-10-14 15:28:55 -05:00 |
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adb93d92ec
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Merge branch 'lammps:develop' into feature/tersoff-tune
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2022-10-14 10:47:08 -04:00 |
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e37672e7de
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Abstracted Tersoff potential calculation into a stand-alone function; used it to create MDRangePolicy and TeamPolicy versions of Tersoff with more tunable -> higher performance
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2022-10-14 10:45:59 -04:00 |
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