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ed535e5301
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fix minimum image bug detected by GitHub Copilot
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2025-05-31 23:34:41 -04:00 |
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9d81246761
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add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
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2025-05-31 02:28:53 -04:00 |
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fdd2fc4f5d
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move error check to Compute::init() so they cannot be bypassed by input commands
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2024-10-23 21:08:07 -04:00 |
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558b1c5197
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apply clang-format, fix other minor formatting issues, use error->one()
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2024-10-23 12:10:28 -04:00 |
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077c77f402
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contributions from bonded interactions is broken when running in parallel
see https://matsci.org/t/missing-bond-contributions-from-compute-stress-mop/58455
for details.
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2024-10-23 12:09:35 -04:00 |
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e42aff54f9
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Make compute stress/mop/profile compatible with 2D systems
Issue an error if the stress is requested in the Z direction for 2D systems
The normalizing 'area' is the length of the opposite cartesian direction
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2024-05-04 20:07:08 +02:00 |
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12422ff510
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replace defines with static constexpr declarations
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2024-01-21 15:53:35 -05:00 |
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d84ee0c4f1
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Update compute_stress_mop_profile.cpp
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2023-09-28 17:48:17 +03:00 |
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1591b21617
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remove whitespaces from compute_stress_mop_profile.cpp
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2023-09-26 16:53:16 +03:00 |
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d40fb4a337
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method implementation for dihedral contribution to compute_stress_mop_profile.cpp
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2023-09-26 16:45:46 +03:00 |
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381d8de017
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initialization of angleflag in constructor compute_stress_mop_profile.cpp
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2023-09-26 16:22:09 +03:00 |
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a206072520
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Merge branch 'develop' into master
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2023-08-29 19:04:58 +03:00 |
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9fde61fc4e
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Update compute_stress_mop_profile.cpp
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2023-07-05 16:59:02 +03:00 |
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9aa9bdd3ba
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Implementation of compute_angles in compute_stress_mop_profile.cpp and related adjustments to flags/memory allocations
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2023-07-05 16:45:53 +03:00 |
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94fa2f51c9
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compute kinetic contribution without assuming orthogonal geometry
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2023-07-05 13:38:56 +03:00 |
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6e32d29322
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clean up of originflag variable in compute_stress_mop_profile.cpp
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2023-06-29 08:53:50 +03:00 |
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d4e705b059
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enable and apply clang-format
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2023-06-26 10:59:03 -04:00 |
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d813519493
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make handling of masses consistent and simplify code
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2023-06-26 10:52:12 -04:00 |
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dc1eb43cf2
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Cleaning coord and coordp vectors in compute_stress_mop_profile.cpp
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2023-06-19 19:47:34 +03:00 |
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53b1af7720
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LAMMPS programming style/conventions updates
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2023-06-07 05:11:53 -04:00 |
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8eed55b56c
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Update compute_stress_mop_profile.cpp
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2023-06-05 18:54:26 +03:00 |
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c25999d208
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Update compute_stress_mop_profile.cpp
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2023-06-04 16:08:33 +03:00 |
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51851c2f4d
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remove whitespace from compute_stress_mop_profile.cpp
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2023-06-04 13:45:52 +03:00 |
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a0057d674f
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Update compute_stress_mop_profile.cpp
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2023-06-04 13:40:31 +03:00 |
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390888179f
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Update compute_stress_mop_profile.cpp
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2023-06-02 20:24:32 +03:00 |
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9dc1f45e1e
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Create/destroy local_contribution
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2023-06-02 20:08:59 +03:00 |
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e7ae02dd2a
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Code for bond contribution to stress/mop/profile
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2023-06-02 19:33:15 +03:00 |
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b01db47b2d
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consistency in issuing errors between mop and mop/profile
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2023-06-01 10:33:50 +03:00 |
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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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55f8bf9c51
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adapt some more styles to use the new neighbor list request API
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2022-03-08 15:27:37 -05:00 |
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852f18525d
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complete moving packages and styles around
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2021-07-23 18:11:25 -04:00 |
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