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b8dda7ebfe
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documentation formatting and spelling fixes
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2023-06-14 22:08:30 -04:00 |
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d19d12e9e1
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Merge branch 'develop' into collected_small_changes
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2023-06-14 21:55:16 -04:00 |
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162f243ebc
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Merge pull request #3797 from Compizfox/develop
Include bond forces in `compute stress/cartesian`
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2023-06-14 21:31:41 -04:00 |
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77898e4a86
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update log files for fix widom
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2023-06-14 18:28:51 -04:00 |
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57f82924f5
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Merge branch 'develop' into collected_small_changes
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2023-06-14 18:24:18 -04:00 |
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618fa815cc
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Merge pull request #3812 from wmbrownIntel/intel_fixes_2023Jun
Misc Fixes for Intel Package
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2023-06-14 18:21:34 -04:00 |
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634c6cdc13
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Merge pull request #3632 from arghdos/eam_teampolicy_optimization
Implement a "caching in LDS" approach for EAM to improve performance in HIP
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2023-06-14 15:38:54 -04:00 |
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4faebaf4ed
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add log files for fix pimd/langevin
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2023-06-14 14:53:06 -04:00 |
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82f664acd4
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update log files for BODY package styles
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2023-06-14 14:43:29 -04:00 |
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27908139ae
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whitespace
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2023-06-14 14:14:47 -04:00 |
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c83dc1ff30
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fix STORE global -> fix STORE/GLOBAL
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2023-06-14 13:52:54 -04:00 |
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0564d79570
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Fix SYCL compile error with GNU make, see https://github.com/kokkos/kokkos/pull/6218
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2023-06-14 10:52:47 -06:00 |
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0cd566a417
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Fix compile error for HIP
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2023-06-14 10:43:30 -06:00 |
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80f3b6699e
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Merge pull request #3817 from jrgissing/bond/react-charge_rescale+other_small_fixes
Bond/react: rescale_charges fix
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2023-06-14 12:29:07 -04:00 |
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8a738fabcb
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must initialized triclinic variable in constructor
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2023-06-14 12:12:18 -04:00 |
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b225c94f59
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remove variable shadowing instance in base class
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2023-06-14 12:12:04 -04:00 |
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fcd234f723
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Merge branch 'develop' of github.com:lammps/lammps into eam_teampolicy_optimization
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2023-06-14 09:28:44 -06:00 |
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e27895b232
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Merge pull request #3816 from ndtrung81/body_bugfix
Bugfix for body rounded polyhedron and polygon pair styles for non-lj units
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2023-06-14 11:28:13 -04:00 |
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0314c9892c
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silence compiler warnings
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2023-06-14 10:26:38 -04:00 |
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3b37c92b87
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consistently print error when box has changed to triclinic without redefining kspace style
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2023-06-14 10:06:01 -04:00 |
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96b8bbbdc9
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Merge branch 'develop' into develop
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2023-06-14 15:09:51 +02:00 |
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e6cd79e0e9
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Fix doc links
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2023-06-14 15:04:46 +02:00 |
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8aeb059ce8
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Update doc/src/compute_stress_cartesian.rst
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2023-06-14 15:03:35 +02:00 |
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bc52d863b4
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cosmetic
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2023-06-14 08:48:01 -04:00 |
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e831e54a21
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Merge pull request #3811 from rbberger/python_and_library_fixes
PyLammps and Library interface changes
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2023-06-14 08:25:32 -04:00 |
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beabb4effe
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remove dead code
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2023-06-14 03:48:59 -04:00 |
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2afa07655f
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set code owner for fix pimd/langevin
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2023-06-14 03:44:11 -04:00 |
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dfd384eeff
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some more formatting and programming style improvements
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2023-06-14 03:40:38 -04:00 |
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494341ba48
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error out when using barostat without pressure couple or vice versa
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2023-06-14 03:40:12 -04:00 |
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6f69e5ae02
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initialized all pointers to null in initializer list
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2023-06-14 03:18:37 -04:00 |
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8984b89feb
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use consistent comments, apply clang-format
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2023-06-14 03:18:17 -04:00 |
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03b25dcbaa
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update error checks
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2023-06-13 21:25:58 -04:00 |
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14a27e98c9
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fix for when deleting atoms
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2023-06-13 21:09:29 -04:00 |
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105ef5f103
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Rescaled EPSILON with a length scale (rounded radii) for contact detection
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2023-06-13 14:24:12 -05:00 |
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f128de7dd0
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Bugfix from @ndtrung81 for indexing bug when tallying per-atom Coulomb energy
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2023-06-13 15:13:16 -04:00 |
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64508e08aa
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pylammps: use library API to return available groups
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2023-06-12 22:49:40 -06:00 |
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d7ecf41ff6
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pylammps: use library API for variable access
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2023-06-12 22:49:40 -06:00 |
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2f7c3bf959
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pylammps: reduce dependency to info command output
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2023-06-12 22:49:34 -06:00 |
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53f90fff3d
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final touch
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2023-06-12 21:28:51 -04:00 |
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603e397919
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get_totalcharge routine
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2023-06-12 20:20:45 -04:00 |
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2ba83a4d8f
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add versionadded keyword
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2023-06-12 15:31:37 -04:00 |
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82cea7a546
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small doc updates for added pppm_table keyword
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2023-06-12 15:31:03 -04:00 |
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90416faf0a
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Merge branch 'develop' into intel_fixes_2023Jun
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2023-06-12 15:18:08 -04:00 |
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bc87c69d60
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Merge branch 'python_and_library_fixes' of github.com:rbberger/lammps into python_and_library_fixes
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2023-06-11 17:48:26 -06:00 |
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68a73f1c33
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library: return atom and force styles via extract_global
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2023-06-11 17:46:58 -06:00 |
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c214f654b6
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update communicated rxn instances to doubles
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2023-06-11 19:27:58 -04:00 |
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23552d4b7a
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refactor to carry around extra per-reaction values
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2023-06-11 17:59:16 -04:00 |
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92e069b19d
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add fortran unit tests for lammps_last_thermo
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2023-06-10 21:36:56 -04:00 |
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62b388b48f
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consolidate LAMMPS data type constants and enums and use the same names
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2023-06-10 19:23:11 -04:00 |
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0dab1910db
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Small updates to benchmark script in INTEL/TEST
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2023-06-10 13:34:16 -07:00 |
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