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cd154abe73
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add "Incorrect format in ... section of data file" to Error_details and url
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2024-03-26 23:56:38 -04:00 |
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ad855ad7ea
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remove unused constants
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2024-02-05 20:26:23 -05:00 |
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c43b10f952
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Merge branch 'develop' into srtee_develop
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2024-01-29 17:37:54 -05:00 |
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4082ca077e
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Merge branch 'develop' into consolidate-sphere-omega-flag
# Conflicts:
# src/compute_temp_sphere.cpp
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2024-01-25 17:57:53 -05:00 |
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12422ff510
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replace defines with static constexpr declarations
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2024-01-21 15:53:35 -05:00 |
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0d8f549e33
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remove sphere_flag and replace with radius_flag and omega_flag as needed
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2024-01-19 12:50:31 -05:00 |
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87297902a3
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Add support for "Dipoles" section in molecule file
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2024-01-16 12:04:00 -05:00 |
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99e38ba55a
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fix whitespace
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2024-01-16 23:44:00 +10:00 |
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b95706ca64
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make separate find_custom_ghost() and use four separate ghost info arrays
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2024-01-16 23:35:40 +10:00 |
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61ca9b79db
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add custom_border to Atom and AtomKokkos
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2023-12-15 11:48:46 +10:00 |
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dc32efe9be
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whitespace
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2023-11-23 16:19:43 -05:00 |
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961cbfbe10
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add custom atom property refs to variable syntax
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2023-11-22 22:40:58 -07:00 |
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08edd193e2
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programming style updates
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2023-10-21 14:57:26 -04:00 |
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27aa6898f8
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modernize access for fixes and computes
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2023-07-16 20:24:22 -04:00 |
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564a8e88c1
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use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
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2023-07-11 10:31:16 -04:00 |
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a0461d29dd
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Update atom.cpp
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2023-05-31 17:04:49 -04:00 |
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088d870e20
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check remaining per-atom initializations
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2023-05-30 17:17:54 -04:00 |
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c934208a4a
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only update ivector if it still exists
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2023-05-28 14:07:25 -04:00 |
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8414d23c2b
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use symbolic constants
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2023-05-12 18:04:37 -04:00 |
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a4d56b56ab
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Fix bug in atom sorting with triclinic boxes
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2023-04-27 10:27:38 -06:00 |
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3e05efa1f3
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must initialize vest_temp to null to avoid segfaults
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2023-04-21 18:13:18 -04:00 |
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cbcba31d47
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Fix the typestr replacement with arg issue
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2023-03-27 19:23:29 -07:00 |
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5074d589fe
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delete created typestr
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2023-03-25 08:25:56 -07:00 |
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b41d826e0a
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Merge branch 'develop' into gran-temp
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2023-03-16 17:44:36 -04:00 |
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0b5acdca51
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convert hard error about invalid atom masses from EAM potentials to warning
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2023-02-26 13:47:11 -05:00 |
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64b5ad8966
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Merge branch 'develop' into amoeba-gpu
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2023-01-24 20:22:59 -05:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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694b1b5748
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remove Fortran library based MESONT styles and the library itself
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2023-01-20 19:12:42 -05:00 |
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67574601ed
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Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
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2023-01-15 15:41:54 -06:00 |
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212da7f109
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Merge branch 'develop' into amoeba-gpu
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2023-01-14 18:36:26 -06:00 |
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f175a15627
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Merge branch 'develop' into gran-temp
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2023-01-10 09:58:50 -07:00 |
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652c237b5e
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Merge branch 'upstream' into dielectric-updates
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2022-12-25 15:13:46 -06:00 |
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8af77c690c
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Merge branch 'develop' into amoeba-gpu
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2022-12-14 13:16:41 -06:00 |
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86c2ae6dab
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Switched to using q_scaled, keeping q as the real, unscaled charges
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2022-12-09 23:34:49 -06:00 |
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f671cd7765
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Merge branch 'develop' into gran-temp
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2022-11-01 14:10:28 -06:00 |
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ccea984c4c
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expand pair_only_flag processing to also apply to other suffix handlers
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2022-10-31 21:47:40 -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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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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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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3a8abecd68
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fix typo
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2022-10-16 16:56:29 -04:00 |
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2ef6a59c0a
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Merge branch 'develop' into amoeba-gpu
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2022-10-01 00:38:24 -05:00 |
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cca7a53132
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Patching heat implementation and adding example
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2022-09-25 14:53:53 -06:00 |
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3c5e446165
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avoid null pointer dereference
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2022-09-22 13:21:54 -04:00 |
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3e51cfc4d1
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avoid ambiguous variable override with due to for scoping
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2022-09-12 16:27:54 -04:00 |
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ed0af32fce
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properly initialize Atom class member and avoid side effects during write data
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2022-09-11 22:11:22 -04:00 |
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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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9b172d66f8
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recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
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2022-09-10 12:50:45 -04:00 |
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9f5375f204
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silence compiler warnings
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2022-09-10 01:59:20 -04:00 |
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2e6526b8f7
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log labelmap reading from data file and improve error messages
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2022-09-09 06:11:22 -04:00 |
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4f3f2412fb
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replace Input::readtype() with utils::expand_type()
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2022-09-05 06:16:18 -04:00 |
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