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cb7e68644f
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fix issues with multiple uses of create_bonds command
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2021-02-10 16:21:25 -07:00 |
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2beef8580a
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Merge pull request #2589 from akohlmey/check-python-version-match
Add version check for liblammps vs. python module
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2021-02-09 16:22:20 -05:00 |
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cc8d435502
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Merge pull request #2591 from akohlmey/collected-small-changes
Correct some inconsistencies
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2021-02-09 15:09:12 -05:00 |
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903433d9dd
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use datetime module to convert string date to numeric date
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2021-02-09 14:22:37 -05:00 |
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62a152e4a2
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get version number from package version instead of rewriting the __init__.py file
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2021-02-09 14:13:18 -05:00 |
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e7bcd1ea43
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must purge python/build folder so we don't inherit outdated files
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2021-02-09 14:12:43 -05:00 |
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f92e07185b
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initialize arrays for per-level gridcomm buffers to NULL
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2021-02-09 13:21:04 -05:00 |
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418135667f
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address a whole bunch of spelling issues that suddenly popped up.
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2021-02-09 12:38:46 -05:00 |
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653c296246
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document __version__ module member and version check
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2021-02-09 12:29:14 -05:00 |
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65affd6f12
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Merge branch 'master' into check-python-version-match
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2021-02-09 11:44:29 -05:00 |
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e706f75d17
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fix permissions
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2021-02-09 11:44:26 -05:00 |
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5646714470
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update example inputs and logfile for fix_modify energy yes/no changes, where needed
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2021-02-09 11:01:34 -05:00 |
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d26c744e54
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should use ev_init() not ev_setup()
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2021-02-09 09:17:08 -05:00 |
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b53b993c68
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recover in-place usage by defaulting to version 0 and changing it back after installation
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2021-02-09 02:12:37 -05:00 |
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09edb26101
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Merge pull request #2586 from akohlmey/collected-small-changes
Final small changes and bugfixes for the patch release.
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2021-02-09 01:10:51 -05:00 |
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86b3e8ba2a
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fix permisssions
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2021-02-09 00:52:17 -05:00 |
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7f338a17af
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fix whitespace
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2021-02-09 00:42:30 -05:00 |
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2d1f9646a3
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update src/.gitignore
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2021-02-09 00:40:55 -05:00 |
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7826b58f73
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add check to lammps python module to check consistent versions between module and shared library
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2021-02-09 00:38:17 -05:00 |
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1b48ac0eaf
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Merge branch 'master' into collected-small-changes
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2021-02-08 22:46:21 -05:00 |
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db26902393
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Merge pull request #2560 from lammps/thermo-energy
Standardize fix contributions to energy and virial, remove THERMO_ENERGY mask
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2021-02-08 22:45:23 -05:00 |
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d2b3677d6f
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whitespace fixes
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2021-02-08 21:45:58 -05:00 |
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11866dfcb4
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avoid segfault when accessing fix compute data before the fix is initialized
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2021-02-08 21:20:25 -05:00 |
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82dc03ab3d
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update examples and log files for cases affected by the fix_modify changes
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2021-02-08 21:17:52 -05:00 |
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6f08e81bf8
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don't access uninitialized data and avoid shadowing a class member variable
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2021-02-08 20:19:22 -05:00 |
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5e55ab0e9b
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silence compiler warnings
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2021-02-08 20:19:01 -05:00 |
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72ce5c6238
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Merge branch 'thermo-energy' of github.com:lammps/lammps into thermo-energy
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2021-02-08 20:04:46 -05:00 |
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a6aabc0a93
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fix typo
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2021-02-08 20:03:13 -05:00 |
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56ae498814
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reduce memory leakage in kspace style msm
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2021-02-08 17:27:54 -05:00 |
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c5bb414c37
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remove dead code
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2021-02-08 17:26:39 -05:00 |
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0797d15219
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Merge branch 'thermo-energy' of github.com:lammps/lammps into thermo-energy
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2021-02-08 14:15:00 -07:00 |
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6909cf9dd5
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Uncomment Kokkos code
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2021-02-08 14:14:38 -07:00 |
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d42a165ccf
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Merge branch 'master' into collected-small-changes
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2021-02-08 15:33:22 -05:00 |
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33939a0e26
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Merge branch 'master' into thermo-energy
# Conflicts:
# doc/src/fix_ti_spring.rst
# src/RIGID/fix_rigid_small.cpp
# src/fix_langevin.cpp
# src/fix_temp_berendsen.cpp
# src/fix_temp_csld.cpp
# src/fix_temp_csvr.cpp
# src/fix_temp_rescale.cpp
# src/thermo.cpp
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2021-02-08 15:24:29 -05:00 |
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ca1a5731e7
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remove files left behind by accident
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2021-02-08 12:32:27 -05:00 |
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3d46b084e8
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must include LAMMPS_MACHINE suffix when installing python package
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2021-02-08 11:08:00 -05:00 |
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b8282a1152
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search for python 3.9 as preferred version as well
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2021-02-08 11:07:13 -05:00 |
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a3a84c4493
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Merge pull request #2584 from jrgissing/bond-react_create_atoms
Bond/react: create atoms
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2021-02-08 10:44:36 -05:00 |
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01a05b88b4
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avoid memory leak in unit test fixture
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2021-02-08 10:43:18 -05:00 |
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c810cda64c
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must free MPI communicators created by MPI_Comm_split()
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2021-02-08 10:40:20 -05:00 |
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92605393f7
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correct initialization and memory leaks issues detected by valgrind
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2021-02-08 10:39:59 -05:00 |
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9cdacbdebd
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apply cast to first variable in sequence of multiplications
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2021-02-07 21:18:54 -05:00 |
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06e484d3e0
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make flags for supporting GPU archs consistent, add ampere consumer GPU arch
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2021-02-07 15:30:55 -05:00 |
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8134296311
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fix typo
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2021-02-07 09:39:07 -05:00 |
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5573d01079
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Use typecast to silence CodeQL warnings
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2021-02-06 18:18:52 -05:00 |
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1609c498bc
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avoid integer overflow when computing memory usage
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2021-02-06 18:15:48 -05:00 |
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779bbd0853
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avoid overflows when computing time or timestep related values
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2021-02-06 18:15:24 -05:00 |
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77402bdbc8
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avoid overflows when computing memory offsets and allocating memory
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2021-02-06 18:14:27 -05:00 |
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1380b7b142
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replace (temporary) long double with double.
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2021-02-06 18:04:41 -05:00 |
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26037982bc
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convert to double early when computing memory usage
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2021-02-05 19:42:40 -05:00 |
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