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491e152289
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add API to library interface to access last thermo data
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2023-06-07 16:21:01 -04:00 |
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7c98d4dba3
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avoid null pointer dereferences by allocating a buffer for at least 1 item
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2023-05-17 10:26:33 -04:00 |
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8086228976
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make communicator protected and use accessor instead. simplify
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2023-04-15 21:54:13 -04:00 |
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0cd5ae5f2e
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remove -DLAMMPS_EXCEPTIONS and always enable the corresponding code paths
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2023-04-15 17:49:08 -04:00 |
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fa9062a87e
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make Force::special_lj and Force::special_coul accessible through the library interface
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2023-03-15 18:39:32 -04:00 |
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4ed49d2f21
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make Input::file(const char *) function safe for passing a null pointer
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2023-03-07 13:44:34 -05:00 |
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9220ea5695
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fix a bunch more broken links
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2023-02-19 20:48:54 -05:00 |
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9520be6aae
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update versions strings for the next feature release
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2023-02-03 11:39:50 -05:00 |
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370c701f89
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whitespace
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2023-01-29 13:42:36 -05:00 |
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d2539f45ae
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add doxygen style comments to document the new C library functions added
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2023-01-26 11:40:58 +02:00 |
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954dbacf82
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Update library.cpp
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2023-01-25 19:48:23 +02:00 |
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c0345845e8
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unit test for gather and scatter; char* to const char* in library.*
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2022-12-03 20:38:42 -06:00 |
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71f086e159
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implemented scatter, gather, and friends; wrote and updated documentation
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2022-12-02 17:19:42 -06:00 |
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15bf4a281d
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documentation corrections
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2022-11-17 11:48:13 -05:00 |
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096a70363b
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allow to check if Kokkos is active and retrieve number of threads and gpus
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2022-11-17 11:31:34 -05:00 |
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2d3e5e9930
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set pending version info in docs to 3Nov2022
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2022-11-01 06:00:05 -04:00 |
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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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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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b51c50294e
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implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them
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2022-10-19 18:40:12 -05:00 |
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aa0bd180d1
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apply clang-format
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2022-10-14 09:24:49 -04:00 |
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7fa020e574
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Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
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2022-10-04 14:35:35 -05:00 |
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8fd19fe7fe
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Fixed a typo in library.cpp (documentation) and adjusted spacing to be consistent
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2022-10-04 14:35:24 -05:00 |
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3374435281
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add note that integer sizes can be queried without a LAMMPS handle
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2022-10-03 23:19:05 -04:00 |
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dc5324c1db
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Updated unit tests to use keepstuff; whitespace fixes
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2022-10-02 21:26:42 -05:00 |
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db9b59c269
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Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits
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2022-10-02 20:32:42 -05:00 |
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c5c21bb36c
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Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable
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2022-10-02 15:28:10 -05:00 |
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756d24ff9e
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Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
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2022-09-30 16:02:26 -05:00 |
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a7071fea78
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Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
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2022-09-29 19:28:15 -05:00 |
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3ab8f6ea16
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Finished docs for everything currently implemented
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2022-09-29 09:14:49 -05:00 |
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6c0da8cbaf
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Wrote documentation for extract_fix, extract_variable
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2022-09-29 01:07:46 -05:00 |
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1d4297e2dd
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Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
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2022-09-28 22:09:26 -05:00 |
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be98b5a168
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Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
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2022-09-26 20:33:17 -04:00 |
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49a3be17cb
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c-library functions should be always present, documented, and lowercase
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2022-09-24 03:07:24 -04:00 |
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86d1aacf7e
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add function to dispatch LAMMPS errors to library interfaces
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2022-09-23 16:28:15 -04:00 |
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e89899955b
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-15 03:01:03 -06:00 |
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9a44d708e9
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-09-13 23:49:17 -05:00 |
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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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39acae7737
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-25 11:07:17 -06:00 |
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7a35ec3527
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-19 08:52:30 -05:00 |
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05be7fe8ca
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Possibly-read-for-inclusion version of extract_global and associated documentation
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2022-08-12 11:33:28 -05:00 |
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0e2b51010c
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simplify
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2022-08-11 09:51:37 -04:00 |
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91b98484ad
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modernize and simplify
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2022-08-11 03:45:36 -04:00 |
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af5eacfe8c
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-10 21:58:37 -06:00 |
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322dc9a4de
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incorporate bugfixes and some suggestions from PR #3314
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2022-08-06 17:43:40 -04:00 |
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f966b53bd2
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Merge branch 'lammps:develop' into mliappy_unified
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2022-07-14 02:11:45 -06:00 |
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78129f9078
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update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
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2022-06-20 18:23:20 -04:00 |
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3828c857f7
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accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
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2022-06-20 18:10:19 -04:00 |
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a43b24781c
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Merge branch 'develop' into mliappy_unified
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2022-05-20 11:26:54 -06:00 |
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