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5c297fa4d1
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update log pizza.py files to python 3
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2022-02-22 10:51:58 -06:00 |
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7ac1bd1180
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final tweaks
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2022-02-22 09:20:19 -07:00 |
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687a09b8a1
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fix errors in pair style harmonic/cut docs
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2022-02-22 04:27:12 -05:00 |
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15acfde91e
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more updates and corrections
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2022-02-21 22:26:01 -05:00 |
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b91788bf71
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no need to use default argument
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2022-02-21 22:12:26 -05:00 |
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66d7f55a20
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apply clang-format
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2022-02-21 22:12:13 -05:00 |
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36ecfded81
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update according to PR #3148
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2022-02-21 21:57:12 -05:00 |
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313d850dd2
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Created a Born matrix example for silicon
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2022-02-21 19:38:28 -07:00 |
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a3524fc7a1
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update atc lib
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2022-02-21 21:33:27 -05:00 |
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de4a9f268e
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rename reverse communication calls
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2022-02-21 21:18:28 -05:00 |
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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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0988d957f5
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Update preset configurations to include release and debug versions of MSVC and Clang only.
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2022-02-21 19:09:59 -05:00 |
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7ea26161f7
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Merge pull request #3145 from lammps/pair-style-doc-page
clarify how new pair style command works
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2022-02-21 18:22:47 -05:00 |
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ba2a2ddd9f
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integrate into manual. fix multiple formal issues. add a few select details.
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2022-02-21 18:09:31 -05:00 |
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4d9409dda9
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Whitespace
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2022-02-21 15:45:03 -07:00 |
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70c149805c
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Fix bugs in Kokkos tersoff
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2022-02-21 15:29:01 -07:00 |
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0d68aa0c46
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rework documentation section on compiling on windows
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2022-02-21 17:04:31 -05:00 |
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d1decfe15a
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More cleanup
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2022-02-21 14:31:50 -07:00 |
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d6664a8e9e
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tweak
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2022-02-21 14:21:35 -07:00 |
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afbcf5e694
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Remove early exit from blocking BuildLists
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2022-02-21 14:00:31 -07:00 |
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c2cec53701
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Merge branch 'develop' of github.com:lammps/lammps into amd_hip_opt
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2022-02-21 13:23:51 -07:00 |
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4a2dc4f14a
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Cleanup
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2022-02-21 13:11:37 -07:00 |
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e10ebf5236
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Fix typos
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2022-02-21 12:56:58 -07:00 |
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1268c8c6ad
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Update doc page and author contributions
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2022-02-21 12:44:53 -07:00 |
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348309582a
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new developer page for comm functions
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2022-02-21 12:43:35 -07:00 |
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78775a82f4
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Merge branch 'develop' into collected-small-changes
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2022-02-21 14:26:50 -05:00 |
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850f1a690c
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Tweak default
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2022-02-21 11:45:07 -07:00 |
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6d790e41fa
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Added bik lastcol behavior to documentation
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2022-02-21 10:19:37 -08:00 |
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c725550fff
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Added in explicit reference column behaviour for bik rows
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2022-02-21 10:08:58 -08:00 |
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2a94d7a9a8
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Remove HIP_OPT defines in pair_reaxff_kokkos
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2022-02-21 11:07:35 -07:00 |
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ed575ee664
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clarify how new pair style command works
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2022-02-21 10:21:28 -07:00 |
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a9c7d47072
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Found parenthesis error in compute_angles(). Now perfect fit with numdiff.
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2022-02-21 10:59:37 +01:00 |
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1dae118419
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Merged A. Thompson symmetric sheared. Added a bit more explicit comment on virial_addon computation.
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2022-02-21 09:40:22 +01:00 |
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67ffef094d
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Switch shear strain fields to symmetric
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2022-02-20 13:51:14 -07:00 |
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f205567fa6
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add born/matrix support to hybrid pair styles
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2022-02-20 07:15:11 -05:00 |
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e4027ba98a
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update example input files
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2022-02-20 06:35:35 -05:00 |
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c1dfd944af
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turn some warnings into errors and produce better error messages
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2022-02-20 06:07:39 -05:00 |
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60a6747c0e
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must propagate and check born_matrix_enable flag
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2022-02-20 05:51:51 -05:00 |
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bd48c49c2b
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enable and apply clang-format
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2022-02-20 05:51:16 -05:00 |
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7d79a7822b
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Merge branch 'develop' into Elastic_stress
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2022-02-20 05:28:42 -05:00 |
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a3c6d19599
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Merged comments modification in EXTRA-COMPUTE/compute_born_matrix from A. Thompson and G. Clavier.
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2022-02-20 11:22:20 +01:00 |
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6ee14bfb97
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correct formatting of references
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2022-02-20 04:26:18 -05:00 |
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c04f4a913f
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Thomas-Fermi
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2022-02-20 07:47:28 +00:00 |
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bc8d1e0f84
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Tweaked one comment
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2022-02-19 20:55:37 -07:00 |
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407df3127b
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Cleaned up source files
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2022-02-19 20:21:02 -07:00 |
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4ca5441cf1
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Updated documentation
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2022-02-19 19:25:02 -07:00 |
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61377f41ad
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Replaced Si.sw with a simlink to potentials dir
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2022-02-19 18:01:37 -07:00 |
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f1f2cebf98
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Rearranged the directory tree for ELASTIC_T and BORN_MATRIX
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2022-02-19 17:59:27 -07:00 |
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c8ae3c45ac
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Removed cij_nvt directory and updated RADME
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2022-02-19 17:09:39 -07:00 |
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335fa2e742
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Addd born/matrix numdiff to example
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2022-02-19 17:07:21 -07:00 |
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