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12420181e1
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Merge pull request #3072 from akohlmey/refactor-data-file-parsing
Modernize parsing of topology data sections of data files
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2022-01-04 13:21:14 -05:00 |
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8ae68d71dd
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Merge pull request #3062 from Luthaf/netcdf-standard
Follow Amber NetCDF standard more closely
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2022-01-04 13:02:50 -05:00 |
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ede7787741
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Refactor Atom::data_bodies()
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2022-01-04 11:56:56 -05:00 |
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f557bf6e20
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implement suggestion by @rbberger
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2022-01-04 11:37:32 -05:00 |
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7e92809288
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Merge pull request #3069 from Vsevak/fix-hip-ffast-math
Fix HIP Makefile under lib/gpu
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2022-01-03 11:37:55 -05:00 |
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b8ed590bde
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Merge pull request #3068 from ndtrung81/gpu-lib-makefiles
Updates to Makefiles under lib/gpu
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2022-01-03 10:48:45 -05:00 |
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f3c5593c50
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correct code example
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2022-01-01 16:40:54 -05:00 |
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9efa2369dd
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join wrapped strings
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2021-12-31 14:34:24 -05:00 |
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c17a183816
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do error checking already in read_data code
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2021-12-31 14:34:09 -05:00 |
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863de683ee
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do not shadow "natoms" class member
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2021-12-31 13:43:56 -05:00 |
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6d9764e140
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add missing advance of buffer pointer
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2021-12-31 00:14:52 -05:00 |
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ca3be99e77
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correct function prototypes
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2021-12-30 23:48:42 -05:00 |
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e6e9aed385
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modernize/correct parsing for Bonus and Bodies sections
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2021-12-30 22:58:14 -05:00 |
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8d53cd1e5d
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modernize parsing of Velocities section of data files
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2021-12-30 19:14:09 -05:00 |
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def1072f0f
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port data_atom() changes to KOKKOS
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2021-12-30 18:42:15 -05:00 |
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7f2b505df3
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apply utils overloads
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2021-12-30 11:14:48 -05:00 |
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cf9429dc68
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implement overloads so that utils::*numeric() functions can be safely used with std::string()
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2021-12-30 11:03:37 -05:00 |
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64d6a2fd1f
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modernize parsing of the Atoms section
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2021-12-29 20:24:27 -05:00 |
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c97483c46f
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modernize parsing of the Masses section in data files
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2021-12-29 19:36:18 -05:00 |
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78df5c2258
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modernize parsing of Bonds/Angles/Dihedrals/Impropers section of data files
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2021-12-29 19:18:42 -05:00 |
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14e5474174
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restore obsolete compilation settings similar to parallel makefile
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2021-12-27 20:31:42 -05:00 |
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053d915fc4
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drop -ffast-math for HIP also when compiling with CMake
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2021-12-27 20:14:30 -05:00 |
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b781410f92
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Delete fast-math flag from Makefile.hip for AMD platforms
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2021-12-28 03:11:02 +03:00 |
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47b0c8b33e
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whitespace
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2021-12-27 11:31:01 -05:00 |
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5594a38bb7
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replace explicit Makefile.mpi with symbolic link
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2021-12-27 10:47:23 -05:00 |
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3262140b65
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more detailed unit tests. do not fail if ncdump is missing.
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2021-12-27 10:35:38 -05:00 |
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6357f19260
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Added back Makefile.mpi in lib/gpu/ to be consistent with documentation; updated Makefile.*; and removed the unnecessary Makefile.turing
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2021-12-27 00:14:04 -06:00 |
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091f6164c8
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add minimal unit test for netcdf dumps
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2021-12-26 23:22:53 -05:00 |
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30af0cb325
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define and use LMP_MAX_VAR_DIMS instead of NC_MAX_VAR_DIMS to avoid stack overflows
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2021-12-26 17:15:13 -05:00 |
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84765f4b81
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Merge branch 'develop' into netcdf-standard
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2021-12-23 16:42:24 -05:00 |
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b39d1993bb
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Merge pull request #3052 from lammps/time-dumps2
Time-dependent dumps for variable timestep (alternate implementation)
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2021-12-23 16:34:12 -05:00 |
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6af36075ba
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Merge pull request #3064 from rbberger/collected-small-changes
Collected small changes and fixes
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2021-12-23 16:13:35 -05:00 |
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a653ee6b2c
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recover failing unit tests and whitespace fixes
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2021-12-23 15:22:58 -05:00 |
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7018ba65be
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Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
# Conflicts:
# src/dump_xyz.cpp
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2021-12-23 15:18:56 -05:00 |
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d694b7cc1c
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recover compilation
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2021-12-23 14:34:49 -05:00 |
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b7dba37e2e
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Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
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2021-12-23 14:34:00 -05:00 |
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23f1c9de60
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Merge branch 'develop' into time-dumps2
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2021-12-23 14:29:04 -05:00 |
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1185591c76
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add missing fclose()
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2021-12-23 08:20:47 -05:00 |
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b2adb4df47
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have internal fix/compute ids include the fix id for fix reaxff/species
this allows using the fix multiple times
also remove code and warning that checks for multiple fix instances
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2021-12-23 08:20:28 -05:00 |
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3748a14582
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warn about problems with the MPIIO package
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2021-12-23 01:59:45 -05:00 |
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93c7b6928f
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remove dead code, silence compiler warnings
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2021-12-23 01:32:31 -05:00 |
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3b183bafbb
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cosmetic changes (simplify, use constexpr, remove dead code, join wrapped lines)
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2021-12-23 01:23:13 -05:00 |
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b53cda778c
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Merge branch 'develop' into netcdf-standard
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2021-12-22 22:54:30 -05:00 |
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09944f5d7a
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Merge pull request #2996 from stanmoore1/compute_phase
Add compute ave/sphere/atom
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2021-12-22 21:16:25 -05:00 |
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3dcfc0dfc6
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skip redundant KOKKOS host/device styles info/help lists
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2021-12-22 20:13:30 -05:00 |
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8f62cd79f4
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add missing list entry
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2021-12-22 19:55:06 -05:00 |
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586824be1b
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Merge pull request #3021 from stanmoore1/big_dump_sort
Allow dump sort to work with more than 2 billion atoms
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2021-12-22 19:23:39 -05:00 |
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cde7dd34fd
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Doc update
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2021-12-21 16:46:53 -07:00 |
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2788bc666a
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Update .gitignore
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2021-12-21 16:44:14 -07:00 |
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9271323cc0
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Add dependency
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2021-12-21 16:33:14 -07:00 |
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