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b25e370e63
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some more fixes and rewording
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2024-09-30 15:42:34 -04:00 |
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a31f083bab
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update read_dump docs with respect to reading xyz style dump files
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2024-09-30 14:54:35 -04:00 |
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ec392d5613
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Remove failed attempts to create a job summary
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2024-09-30 10:56:49 -04:00 |
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3cefa5c9f1
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try another approach for creating job summaries
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2024-09-30 10:46:27 -04:00 |
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622e3ed4d2
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add notice after merge
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2024-09-28 17:35:12 -04:00 |
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2f53ea37e5
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try printing GitHub job summary style 3
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2024-09-28 13:31:56 -04:00 |
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c16759ffc3
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try printing GitHub job summary style 2
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2024-09-28 13:24:41 -04:00 |
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c1040ad9bb
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try printing GitHub job summary style 1
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2024-09-28 13:13:43 -04:00 |
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98834a3e27
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fix cut-n-paste error
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2024-09-27 20:06:27 -04:00 |
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c0d7b9975e
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avoid using std::shared_ptr. use new/delete for MPI rank 0 instead
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2024-09-27 14:38:28 -04:00 |
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65cacc7ef4
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recreate log files for MS-MEAM due to changes to the code.
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2024-09-27 14:29:05 -04:00 |
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7276d5301b
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update unit test for change in MS-MEAM
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2024-09-27 14:18:18 -04:00 |
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51d104975a
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whitespace
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2024-09-27 13:59:18 -04:00 |
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0445936ac4
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Added one-line change to make meam/ms correct for L12 lattice
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2024-09-27 11:26:36 -06:00 |
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7ccb7876f6
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initialize *all* allocated iterms, even if we don't use them.
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2024-09-27 12:40:39 -04:00 |
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4035c3561e
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Merge branch 'develop' into collected-small-changes
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2024-09-26 16:38:11 -04:00 |
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ec2fece8db
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Merge pull request #4322 from stanmoore1/kk_update_4.4.0
Update Kokkos library in LAMMPS to v4.4.1
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2024-09-26 16:29:31 -04:00 |
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15e513958e
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clarification of min/max keywords in fix gcmc
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2024-09-26 11:08:59 -04:00 |
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c6fdd8ddb6
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get rid of some non-ASCII characters
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2024-09-25 22:01:42 -04:00 |
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385a0da892
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update and correct description of running LAMMPS on Windows
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2024-09-25 12:29:26 -04:00 |
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17c5643d66
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cosmetic
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2024-09-25 11:59:30 -04:00 |
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a420f1c42a
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2024-09-24 10:57:10 -04:00 |
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bb0ead0ee3
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fix cut-n-paste bug
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2024-09-24 10:56:46 -04:00 |
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80832ce763
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.4.0
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2024-09-23 16:14:12 -06:00 |
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7e31a4f482
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Simplify view deallocation code
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2024-09-23 16:14:06 -06:00 |
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e95de835c0
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Tweak build defaults
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2024-09-23 15:38:29 -06:00 |
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2e05cfeea9
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Small code cleanup
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2024-09-23 15:12:30 -06:00 |
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2429c89eae
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Fix deadlock by always deallocating views of views in serial
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2024-09-23 14:59:51 -06:00 |
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e68851edae
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fix cut-n-modify issue
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2024-09-23 14:54:54 -04:00 |
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b9600c5a67
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2024-09-23 14:50:45 -04:00 |
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d787ecdcb3
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clarify docs for XYZ file format
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2024-09-23 14:44:16 -04:00 |
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b95f7c2ab2
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Merge pull request #4333 from evoyiatzis/patch-4
add extract() function to several angle styles
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2024-09-23 14:27:47 -04:00 |
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6f6e365682
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unit test for extract() in angle-cosine_periodic.yaml
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2024-09-22 20:24:26 +02:00 |
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11aa128951
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unit test for extract() in angle-fourier_simple.yaml
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2024-09-22 20:23:32 +02:00 |
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950bcba592
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unit test for extract() in angle-fourier.yaml
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2024-09-22 20:22:43 +02:00 |
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8355d3796a
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unit test for extract() in angle-cosine_squared_restricted.yaml
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2024-09-22 20:09:37 +02:00 |
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662ea3a191
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unit test for extract() in angle-quartic.yaml
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2024-09-22 20:08:52 +02:00 |
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517b4f4342
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unit test for extract() in angle-dipole.yaml
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2024-09-22 20:06:17 +02:00 |
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d6d63b87d1
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unit test for extract() in angle-class2.yaml
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2024-09-22 20:05:32 +02:00 |
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1287977bee
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unit test for extract() in angle-spica.yaml
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2024-09-22 20:04:32 +02:00 |
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cd4bada16f
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unit test for extract() in angle-charmm.yaml
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2024-09-22 20:03:33 +02:00 |
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25c9f5a6ff
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unit test for extract() in angle-mm3.yaml
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2024-09-22 20:01:52 +02:00 |
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96d99e3dd6
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unit test for extract() in bond-fene_expand.yaml
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2024-09-22 15:33:46 +02:00 |
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0d6abcb86a
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unit test for extract() in bond-mm3.yaml
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2024-09-22 15:31:01 +02:00 |
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abb8b5ae45
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reorder to avoid overflows
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2024-09-22 00:11:03 -04:00 |
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2a6fdfec02
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improve error message and labelmap detection
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2024-09-21 22:20:24 -04:00 |
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12b67e0fd1
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update ASPHERE/line example to follow conventions and avoid crashes.
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2024-09-21 17:48:17 -04:00 |
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061c80104a
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add docs to mention using a type labels for xyz files with string labels
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2024-09-21 12:24:41 -04:00 |
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d16d744550
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enable and apply clang-format
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2024-09-21 12:12:27 -04:00 |
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29fce19c19
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support typelabels for parsing xyz file with non-numeric types
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2024-09-21 11:57:01 -04:00 |
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