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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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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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27908139ae
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whitespace
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2023-06-14 14:14:47 -04:00 |
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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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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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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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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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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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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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da9637e94c
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Adding std namespace specifier to transcendentals in intel pkg
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2023-06-10 13:33:10 -07:00 |
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acaa2b7f9b
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pylammps: update email
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2023-06-10 11:35:36 -06:00 |
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0e7d91b611
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add missing documentation
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2023-06-10 07:45:52 -06:00 |
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235e98ee6a
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pylammps: only capture all thermo if PYTHON package is enabled
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2023-06-09 17:40:06 -06:00 |
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fe45b766c3
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pylammps: make use of lammps_last_thermo
this now avoids parsing LAMMPS output to extract thermo data, but instead uses
the new lammps_last_thermo library function
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2023-06-09 17:40:06 -06:00 |
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ecf7c24e87
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Avoid static int in lammps_last_thermo
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2023-06-09 17:40:06 -06:00 |
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f6b0981474
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Fixing some issues introduced into verlet_lrt_intel.cpp
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2023-06-09 14:05:41 -07:00 |
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2cb87bc9a2
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Intel package should not reset atom sort frequency if it is 0 (disabled).
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2023-06-08 21:47:30 -07:00 |
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54286ce4dd
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Merge pull request #3781 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-06-08 22:03:23 -04:00 |
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cbf062f383
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Merge pull request #3809 from jtclemm/sdpd-examples
Updating SDPD examples
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2023-06-08 20:06:35 -04:00 |
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4cad18a057
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document Fortran version of lammps_last_thermo
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2023-06-08 19:59:47 -04:00 |
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ce38bb988d
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add lammps_last_thermo support to swig, plugin and fortran interface
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2023-06-08 19:12:59 -04:00 |
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2e1190bfee
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Fixing issue with when atom styles using torque are mixed with intel pair styles not using torque. Generating runtime error for mixing intel gayberne style with non-ellipsoid intel pair styles.
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2023-06-08 15:02:17 -07:00 |
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5d4f9abf5b
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add unit tests for c-library interface and plain python module
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2023-06-08 15:15:28 -04:00 |
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81854cd03e
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change type keyword to return a pointer to static location for better portability
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2023-06-08 14:55:45 -04:00 |
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b093f1aac1
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move versionadded tags to the top, replace some missed TBD with version info
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2023-06-08 13:11:19 -04:00 |
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3f6032e80d
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add python module interface to lammps_last_thermo, small consistency fixes
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2023-06-08 13:05:37 -04:00 |
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8ddac8cf02
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search through the python folders recursive to detect all pending version tags
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2023-06-08 12:46:41 -04:00 |
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a2c968386e
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include versionadded tag
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2023-06-08 12:46:00 -04:00 |
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36cac1e83d
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make sure the field_data vector size always matches the size of the keywords vector
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2023-06-08 12:45:41 -04:00 |
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