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73bf0334e4
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Fixed optional parameters in find_pair_neighlist
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2022-10-28 20:53:46 -05:00 |
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55dafc110d
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Unit tests and some off-by-one errors
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2022-10-28 19:09:31 -05:00 |
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7a10cf2b53
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Missing colon in gather_atoms_subset doc
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2022-10-28 07:57:33 -05:00 |
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624e230f4d
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several bugs fixed; unit tests updated
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2022-10-28 00:51:04 -05:00 |
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dfef232ccb
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Fixed omission in gather_bonds example (docs)
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2022-10-27 19:09:53 -05:00 |
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0b83b8c533
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Changed case of intrinsics to match style elsewhere
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2022-10-27 18:26:22 -05:00 |
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67c165afb2
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Fixed typo in gather_bonds example
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2022-10-27 18:23:20 -05:00 |
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3545b491ee
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Merge branch 'lammps:develop' into fortran-expansion
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2022-10-27 14:15:47 -05:00 |
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1e29c83be3
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Merge branch 'fortran-expansion' of github.com:hammondkd/lammps into fortran-expansion
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2022-10-27 14:12:38 -05:00 |
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4216ca604c
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Refactored copying of strings from C to Fortran to avoid duplication
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2022-10-27 14:12:26 -05:00 |
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850a303f34
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Merge pull request #3500 from akohlmey/cmake-openmp-modernize
Modernize OpenMP detection and checks in CMake
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2022-10-27 00:09:13 -04:00 |
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336ec056de
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use googletest aliased targets consistently
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2022-10-26 22:37:24 -04:00 |
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0d47dc250a
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drop special OpenMP flags from presets. Will be detected by FindOpenMP.
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2022-10-26 22:37:04 -04:00 |
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6afa1d14d2
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downgrade KOKKOS OpenMP check to version 3.1
need to apply special exception for NVHPC/PGI compilers
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2022-10-26 22:36:15 -04:00 |
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ca6aba52bb
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modernize OpenMP detection and check for omp.h in CMake
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2022-10-26 22:35:41 -04:00 |
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cdbf475c00
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Merge pull request #3491 from mehdibghk/new-pair_style-ylz
New pair style ylz
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2022-10-26 15:40:41 -04:00 |
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71c8806764
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reformat, spelling, whitespace fixes. address minor grammar and content issues
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2022-10-26 05:18:06 -04:00 |
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d487d8af37
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Update in.flat_membrane
shape updated to 1 0.99 0.99
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2022-10-26 05:01:17 -04:00 |
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371c2d7cbb
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Pair ylz docs enhancements
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2022-10-26 05:00:25 -04:00 |
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b8781aca15
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Implemented plugin_name and plugin_count and their docs
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2022-10-26 00:02:54 -05:00 |
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19f93009c1
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Implemented and documented has_id, id_count, and id_name
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2022-10-25 19:51:08 -05:00 |
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e68efc039f
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Resolved merging conflicts in three files
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2022-10-25 14:37:33 -05:00 |
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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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4c176e5afc
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whitespace
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2022-10-24 19:54:43 -04:00 |
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fc59d7d3ca
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update LAMMPS developer contact info
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2022-10-24 18:28:12 -04:00 |
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34d70dd753
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Merge branch 'develop' into new-pair_style-ylz
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2022-10-24 18:27:24 -04:00 |
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2b8d6fc4d9
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Merge pull request #3485 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-10-24 18:23:52 -04:00 |
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d313179917
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add compatibility to VTK version 9.0 and above
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2022-10-24 16:25:10 -04:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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0146a19ed3
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silence unrecognized pragma warnings
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2022-10-24 15:42:17 -04:00 |
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27b37ebad0
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Merge pull request #3495 from akohlmey/update-email
Update contact email address in LAMMPS sources
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2022-10-24 13:49:31 -04:00 |
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3fe18c70ad
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Merge pull request #3497 from jrgissing/bond/react-create_atoms_error_check
Bond/react: create atoms error check
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2022-10-24 13:17:28 -04:00 |
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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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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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a7d55526e8
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update developer info
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2022-10-24 11:06:32 -04:00 |
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3c4b0a0c04
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expand homepage checker tool to check a few more folders and apply updates
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2022-10-24 10:58:39 -04:00 |
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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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b939ea55f6
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allow -kokkos on g 0 without GPU support, report GPUs only if ngpu > 0
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2022-10-24 05:05:49 -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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1e2ffe6cb7
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must bootstrap centos 7 from dockerhub now
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2022-10-22 22:58:16 -04:00 |
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7aea2b8840
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update Plumed download to version 2.8.1
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2022-10-22 22:57:53 -04:00 |
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2aa1dfa6d6
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replace one more suffix
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2022-10-22 22:28:12 -04:00 |
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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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01a0cb35a3
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modernize calls to access the list of fixes in the Modify class
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2022-10-22 08:20:16 -04:00 |
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43e3dc7a9e
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use inline insertion sort for short array
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2022-10-22 08:10:00 -04:00 |
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d038b049c9
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avoid superfluous calls to utils::strdup and improve error messages
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2022-10-22 08:09:23 -04:00 |
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