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f2bf0d0a8b
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add optional create_atoms group keyword to add new atoms to a custom group
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2025-04-10 05:36:26 -04:00 |
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980bf70310
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improve error messages
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2025-04-10 05:00:41 -04:00 |
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227b4ed12d
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remove unused class members and plug memory leaks
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2025-04-10 04:39:56 -04:00 |
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1b58a4695b
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add explanations for "before/after simulation box is defined" errors
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2025-03-21 20:30:47 -04:00 |
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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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1dc5f8739a
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bugfix from @jtclem for molecule files with multiple molecule IDs
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2025-01-31 20:32:58 -05:00 |
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8c93986e47
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add overloads for Error::all() and Error::one() that can point out the location of a faulty argument
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2025-01-15 23:12:11 -05:00 |
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719a64d9dd
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apply clang-format
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2024-10-05 22:25:07 -04:00 |
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11ef510a93
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Merge branch 'lammps:develop' into improve_type_label_support
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2024-06-13 19:26:42 -04:00 |
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4e7bddaa0b
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remove unused variables
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2024-05-13 13:55:09 -04:00 |
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85a2f4bbfa
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Merge branch 'lammps:develop' into improve_type_label_support
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2024-05-12 23:15:34 -04:00 |
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46b4c09083
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simplify xmol comm
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2024-05-10 00:15:21 -04:00 |
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887ffa57d5
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Merge branch 'develop' into create_atoms-overlap_w_mol
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2024-05-08 18:44:23 -04:00 |
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b3e03d5188
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refactor expand_types to return int
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2024-04-17 18:56:28 -04:00 |
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e590e27faa
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create_atoms: direct type label support
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2024-04-16 19:56:37 -04:00 |
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7ca4bf05cf
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change radthresh initialization
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2024-04-10 09:52:58 -04:00 |
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835b65b644
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Merge branch 'develop' into general-triclinic
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2024-02-21 14:53:32 -07:00 |
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c115cdb18d
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Move check to be with other checks
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2024-02-20 00:55:15 +01:00 |
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6b6afe3034
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change error to be similar to fix pour and fix deposit
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2024-02-19 23:28:22 +01:00 |
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1f0194a218
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Add template compatibility check to create_atoms mol
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2024-02-19 22:39:08 +01:00 |
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443c40b98d
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Merge branch 'lammps:develop' into create_atoms-overlap_w_mol
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2024-02-13 18:47:15 -05:00 |
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1421d53b8c
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fix bug with assigning molecule IDs in parallel
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2024-02-09 11:04:07 -05:00 |
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524470f9fc
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document restriction for molecule sets. improve warning message.
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2024-02-09 11:03:44 -05:00 |
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fc1132b083
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fix bug that by chance has no unwanted side effects
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2024-02-06 19:37:15 -05:00 |
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60f1233b07
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Merge branch 'lammps:develop' into create_atoms-overlap_w_mol
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2024-01-10 19:55:18 -05:00 |
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45372937db
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loads of whitespace fixes
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2023-12-01 14:52:47 -05:00 |
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dfafdff209
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finalized dump command support for general triclinic
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2023-11-20 12:06:58 -07:00 |
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92b02041cb
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more edits on create_atoms doc page
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2023-11-18 17:16:29 -07:00 |
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56b2c7ed46
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alter how lattice interacts with create_box and create_atoms for general triclinic
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2023-11-17 17:10:45 -07:00 |
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1c4ab13f01
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merge with current develop
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2023-10-20 13:31:32 -06:00 |
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afa8501d20
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recognize STL files starting with "solid binary" as binary files
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2023-09-22 07:51:58 -04:00 |
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12acd346b7
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plug memory leak
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2023-09-22 07:51:16 -04:00 |
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fb55fc3277
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we don't need a lattice for creating atoms from a STL mesh
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2023-09-22 07:51:07 -04:00 |
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dec245c67b
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support for other vector fields in read_data
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2023-09-13 09:29:56 -06:00 |
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d6d65f001a
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enforce atom z coords = 0.0 for 2d simulations
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2023-09-06 09:04:10 -06:00 |
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1ed8dd6906
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add general triclinic options to dump custom
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2023-09-04 15:26:55 -06:00 |
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7918f14499
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remove unneeded method
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2023-09-01 14:45:00 -06:00 |
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817a16b48c
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work on create_atoms command
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2023-09-01 14:38:22 -06:00 |
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7462439b5d
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mods to change_box
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2023-09-01 12:15:51 -06:00 |
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0e07089de6
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create_atoms:overlap_keyword_w_atomic_molecules
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2023-06-07 22:04:28 -04:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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85ac3ac98b
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Also need to clear atom map
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2022-12-16 09:42:06 -07:00 |
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a3c0be875e
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include-what-you-use updates
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2022-12-11 22:46:54 -05:00 |
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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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7e6bd892ed
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apply clang-format
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2022-09-10 03:29:32 -04:00 |
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f592e3184e
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simplify Molecule::check_attributes()
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2022-08-13 16:56:53 -04:00 |
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e94275391c
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Merge branch 'develop' into collected-small-changes
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2022-05-17 22:10:15 -04:00 |
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e7d072c593
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add sanity check on radscale value, set radius also for quasi-random mode
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2022-05-17 16:15:46 -04:00 |
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8e6b0425f7
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apply clang-format
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2022-05-14 18:01:34 -04:00 |
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