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aee34a92d3
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Merge pull request #2 from akohlmey/bosonic-pimd-langevin
Updates to LAMMPS pull request 4479
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2025-02-23 20:15:19 +02:00 |
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df360f0d55
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fix email
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2025-02-23 20:08:37 +02:00 |
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c7e288eb8c
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apply clang-format
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2025-02-23 12:46:34 -05:00 |
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f4275ae44c
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PIMPLify access to BosonicExchange class
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2025-02-23 12:45:35 -05:00 |
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f1ef94aade
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apply clang-format
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2025-02-23 12:33:26 -05:00 |
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16b2988106
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make filter_args() fully C++ compatible
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2025-02-23 12:32:44 -05:00 |
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35fca290fc
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enumerators must be defined within the scope of the class, not globally
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2025-02-23 12:20:45 -05:00 |
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f29a433fa9
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apply clang-format and follow LAMMPS programming conventions more closely
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2025-02-23 12:12:36 -05:00 |
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cef81881f9
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homepage and developer email
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2025-02-23 18:25:13 +02:00 |
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cce060caa8
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file permissions
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2025-02-23 17:53:49 +02:00 |
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e87e6dc5b0
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more
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2025-02-23 17:45:19 +02:00 |
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1cb47dc066
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trailing whitespaces
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2025-02-23 17:40:12 +02:00 |
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63d49f50d1
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Merge branch 'develop' of https://github.com/lammps/lammps into bosonic-pimd-langevin
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2025-02-23 16:54:55 +02:00 |
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c37bc484b6
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added a note about filtered_args in the h file
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2025-02-23 16:47:57 +02:00 |
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d4011262f1
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Made filtered_args in filter function local
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2025-02-23 16:40:04 +02:00 |
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29931c030f
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Added a filter of keywords instead of enable_esynch flag
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2025-02-20 16:26:18 +02:00 |
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d772833f67
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cr
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2025-02-18 23:44:28 +02:00 |
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c19389a205
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bug fix for pointing to the command name
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2025-02-18 10:54:52 -05:00 |
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816fb83d1a
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improve errors for atom_modify
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2025-02-18 00:40:41 -05:00 |
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9be6b5a05b
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improve error handling for thermo output
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2025-02-17 23:43:01 -05:00 |
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9f02f20023
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add compute vacf/chunk command
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2025-02-16 22:43:28 -05:00 |
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77ab5bd624
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minor rearrangement of if logic
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2025-02-16 14:52:25 +02:00 |
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52437e2152
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Fixed a bug regarding keyword reading in pimdb_langevin; made sure the new esynch keyword in pimdb is not allowed in pimd
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2025-02-16 11:02:15 +02:00 |
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5e61e6c0dc
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move update to cutneighmin from neighbor lists requests with explicit cutoff to a better location
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2025-02-14 19:11:07 -05:00 |
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33026e5fd3
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correctly compute cutneighmin when multiple requests with different cutoff exist
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2025-02-14 18:41:08 -05:00 |
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79ed41837a
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fix some more errors
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2025-02-14 17:17:04 -05:00 |
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344bcc2304
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Fix view with wrong label
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2025-02-14 15:03:36 -07:00 |
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ca5015eaea
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correct compute argument count check, avoid segfault
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2025-02-14 16:55:09 -05:00 |
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7f82dcd835
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improve and modernize error messages
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2025-02-14 15:23:16 -05:00 |
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d83121878e
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make certain that Contact::varflag is initialized
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2025-02-13 20:54:46 -05:00 |
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b42cc2f588
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make C++11 compatible
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2025-02-13 20:39:18 -05:00 |
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00b33b749b
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-02-13 20:35:14 -05:00 |
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67ef0407bd
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must have a move constructor for some compilers
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2025-02-13 17:01:44 -05:00 |
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1c65907d72
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Merge branch 'develop' into bye-bye-python-zwei
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2025-02-13 17:01:39 -05:00 |
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f84ed6f9a4
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must have a move constructor for some compilers
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2025-02-13 16:54:28 -05:00 |
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8ab8491da5
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Merge branch 'develop' into collected-small-changes
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2025-02-13 16:43:27 -05:00 |
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bedcc59f83
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remove preliminary (and broken) code for creating planes and update docs, so the PR can be merged
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2025-02-13 15:32:36 -05:00 |
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583f7b70b4
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Fix rare bug in KOKKOS, manifest when load balancing on GPUs and exchange comm is on host
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2025-02-13 12:41:16 -07:00 |
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73852524dd
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Merge branch 'develop' into bye-bye-python-zwei
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2025-02-13 03:17:53 -05:00 |
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ea2eb930c5
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clarify
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2025-02-12 21:47:11 -05:00 |
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63d8915562
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make use of SafeFilePtr
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2025-02-12 21:47:02 -05:00 |
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adfe84913f
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fix bogus array size bug
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2025-02-12 17:58:34 -05:00 |
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2e398bd17c
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improve error messages
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2025-02-12 16:31:51 -05:00 |
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1d362a7627
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must call region->prematch() before creating graphics to update variables
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2025-02-12 16:31:14 -05:00 |
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98f3a0a1ba
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refactor cone visualization to match what LAMMPS is showing
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2025-02-12 15:28:13 -05:00 |
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66ec1ff360
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make resolution of VMD graphics primitives a compile time constant.
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2025-02-12 12:09:29 -05:00 |
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7af11fe604
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make more use of SafeFilePtr class.
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2025-02-12 10:35:02 -05:00 |
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944e50b06a
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need to define another constructor to make the SafeFilePtr class work for more cases
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2025-02-12 10:34:21 -05:00 |
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5b7bf1951e
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simplify logic for drawing a cylinder region
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2025-02-12 05:42:51 -05:00 |
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1d3ad36e85
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add support for visualization plane regions
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2025-02-11 07:40:42 -05:00 |
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