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e64a977ae9
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include documentation of utility functions in utils:: to developer guide
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2020-08-28 17:14:49 -04:00 |
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a1bf772df2
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move modifying and extending LAMMPS section to programmer guide
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2020-08-28 17:14:29 -04:00 |
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8fcd72405a
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port over more of the framework of the programmer guide and remove programming details from user guide
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2020-08-28 16:32:23 -04:00 |
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ded657120d
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Merge pull request #2312 from akohlmey/developer-guide
Integrate text from developer.tex file to the manual
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2020-08-28 15:01:27 -04:00 |
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e8cfa185ac
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update src/.gitignore for new files
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2020-08-28 12:31:43 -04:00 |
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899144c0f8
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Merge pull request #2314 from jrgissing/bond/react-RMSD_constraint
Bond/react: add RMSD constraint
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2020-08-28 12:29:11 -04:00 |
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9f2eba981a
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a few more tweaks and spellcheck to make this ready for merging
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2020-08-28 11:44:31 -04:00 |
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ef50a67169
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bond/react: make rmsd constraint lowercase
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2020-08-28 11:06:27 -04:00 |
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f8495975d3
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transfer the rest of the Developer guide and remove the .tex versions and references to it
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2020-08-28 10:52:45 -04:00 |
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2686df3760
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Update math_eigen.h
whitespace cleanup
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2020-08-28 10:46:22 -04:00 |
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f0788bfe86
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transfer of developer.tex almost complete
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2020-08-28 09:54:01 -04:00 |
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e777badfa8
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Merge pull request #2317 from evoyiatzis/patch-1
removal of a few duplicated lines in the drude polarizer tool
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2020-08-28 09:25:01 -04:00 |
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d361f26ca2
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removal of a few duplicated lines
The "Velocities" sections is searched for in the input file twice - the second time being redundant.
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2020-08-28 11:28:47 +02:00 |
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b16746e46e
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Merge pull request #2313 from ndtrung81/gpu-bugfix
Fixed bugs in the CPU kernel for beck, beck/omp and the GPU kernel of gauss/gpu
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2020-08-27 19:56:50 -04:00 |
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992b981cee
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Fixes segfault due to uninitialized pointers
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2020-08-27 19:02:02 -04:00 |
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b1cca2cf74
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update reference data for molecular test with pair style beck
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2020-08-27 19:00:20 -04:00 |
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463774319e
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add missing parenthesis
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2020-08-27 17:57:44 -04:00 |
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b1fae04751
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use consistent style when referencing packages
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2020-08-27 17:44:49 -04:00 |
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7b4891a9a3
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document the behavior of the gauss pair style to ignore special bond factors
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2020-08-27 17:41:43 -04:00 |
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fa13e23f7a
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add atomic test for gauss pair style
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2020-08-27 17:41:25 -04:00 |
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fdb726629f
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revert "fix" for pair style beck/gpu and correct beck and beck/omp instead
we should consistently apply factor_lj for both, force and energy, or not
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2020-08-27 17:14:05 -04:00 |
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a4f1be8fe3
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Merge branch 'master' into gpu-bugfix
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2020-08-27 17:05:26 -04:00 |
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a54f99f774
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Merge pull request #2315 from lammps/peri-doc-page
fix two typos on pair peri doc page
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2020-08-27 17:00:06 -04:00 |
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de4bf77757
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two typos on pair peri doc page
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2020-08-27 13:32:27 -06:00 |
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32aede7769
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minor doc clarification
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2020-08-27 14:53:09 -04:00 |
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ab90493e5b
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bond/react: RMSD, remove debugging statements
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2020-08-27 14:45:42 -04:00 |
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5c0edeb679
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namespace clarify
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2020-08-27 12:43:28 -04:00 |
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794e74e064
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return of the lost enum
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2020-08-27 12:22:48 -04:00 |
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91554d6287
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move RMSD files to new reaction package
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2020-08-27 12:13:07 -04:00 |
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ce2b128cf9
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Merge branch 'lammps-master' into bond/react-RMSD_constraint
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2020-08-27 12:04:09 -04:00 |
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583a09c808
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2020-08-27 12:02:08 -04:00 |
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bc49e854ba
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bond/react RMSD constraint: manual rebase
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2020-08-27 11:53:19 -04:00 |
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e4e15157f8
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Fixed bugs in the GPU kernels of pair styles beck/gpu and gauss/gpu involving factor_lj
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2020-08-26 23:41:00 -05:00 |
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f314b7e54f
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update format from enumerate to itemize and start next subsection
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2020-08-26 23:05:59 -04:00 |
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6a68743e54
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transfer a chunk of text from Developer.tex to the manual.
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2020-08-26 22:46:55 -04:00 |
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d00807ee9a
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Merge pull request #2311 from stanmoore1/kk_update_3.2
Update Kokkos library in LAMMPS to v3.2
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2020-08-26 15:35:25 -04:00 |
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aeb3e20385
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Merge pull request #2307 from Vsevak/zbl_reduce_declaration
Fix NaN in GPU-accelerated Tersoff styles with OpenCL backend
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2020-08-26 13:56:49 -04:00 |
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629ead6348
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Merge pull request #2309 from lammps/doxygen-integration
Add doxygen and graphviz processing into the documentation build
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2020-08-26 13:05:00 -04:00 |
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50b8b1bf60
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Fix Kokkos HIP compile error
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2020-08-26 11:45:24 -05:00 |
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94db627ba5
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fix formatting issue
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2020-08-26 12:09:43 -04:00 |
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b4403de026
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add false positive
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2020-08-26 12:09:35 -04:00 |
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d40b658644
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cmake: update kokkos version/checksum
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2020-08-26 10:05:14 -06:00 |
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8137ada848
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Merge branch 'collected-small-changes' into doxygen-integration
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2020-08-26 11:51:45 -04:00 |
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bdc952ac88
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Merge branch 'master' into collected-small-changes
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2020-08-26 11:51:05 -04:00 |
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f89a0f9fe3
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must not try to delete computes if they have not been created and their ids not yet set
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2020-08-26 11:50:20 -04:00 |
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c8af729701
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Merge branch 'master' into collected-small-changes
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2020-08-26 11:49:29 -04:00 |
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4ad68c98a0
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Merge pull request #2196 from jibril-b-coulibaly/mindlin_rescale
Implement force history in Mindlin granular pair styles
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2020-08-26 11:42:06 -04:00 |
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e2fd95d8ed
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Merge pull request #2240 from jrgissing/bond/react-reset_mol_ids
support molecule ID resets in fix bond/react
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2020-08-26 10:56:21 -04:00 |
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7ab6def2ca
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update list of Kokkos GPU archs in manual as well
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2020-08-26 03:49:59 -04:00 |
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abbbb0ab06
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remove trailing whitespace
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2020-08-26 03:42:50 -04:00 |
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