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18455d07fe
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list possible pair styles with SPC Howto. Add comment about cutof vs. long-range coulomb
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2025-06-20 04:24:13 -04:00 |
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97d7e9e4a1
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correct cut-n-paste errors
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2025-06-18 10:16:19 -04:00 |
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8c0894fa84
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fix issues causing failed tests
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2025-06-18 07:49:15 -04:00 |
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004816a4ba
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update tests for changed argument names
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2025-06-18 07:09:03 -04:00 |
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6934932383
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document function
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2025-06-18 06:55:30 -04:00 |
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3f6dfa27bd
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apply pylint and refactor accordingly
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2025-06-18 06:51:17 -04:00 |
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40d88e9bda
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revert incorrect additions
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2025-06-18 03:35:28 -04:00 |
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210fdb8b98
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process "shake:atoms" and "shake:types" sections in JSON data
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2025-06-18 00:08:28 -04:00 |
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e01640c4f5
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fix out-of-bounds initialization for cvatom array
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2025-06-17 17:02:00 -04:00 |
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07c91f396e
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fix out-of-bounds access bug reported in issue #4632
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2025-06-17 16:43:07 -04:00 |
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ec2ef5b14c
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fix more issues with reading Shake sections in native file format
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2025-06-17 13:55:16 -04:00 |
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03a418809d
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implement general shake flags checking and partial JSON processing
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2025-06-17 10:32:36 -04:00 |
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2f088749ad
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add shake entries to schema
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2025-06-17 10:31:49 -04:00 |
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635719a2ec
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Correct implementation to actually follow the documentation.
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2025-06-17 10:31:17 -04:00 |
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632bc8f20d
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Removed line apparently copied from compute displace/atom
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2025-06-17 14:56:43 +02:00 |
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9a81c95104
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document unchanging group size restriction in compute msd
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2025-06-17 06:02:43 -04:00 |
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624c7a5ab8
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improve errors in compute msd
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2025-06-17 05:57:24 -04:00 |
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eeaca93974
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the number of atoms in the compute msd group must not change
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2025-06-17 05:51:03 -04:00 |
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515ccac51c
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avoid copies of C++ strings
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2025-06-16 20:19:53 -04:00 |
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53fec5563c
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Merge pull request #4543 from d-immel/apip
adaptive-precision interatomic potentials (APIP)
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2025-06-16 15:56:12 -04:00 |
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47fae6b786
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Merge pull request #4628 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-06-16 13:41:25 -04:00 |
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0538518dbd
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add missing entries to .gitignore
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2025-06-16 12:43:12 -04:00 |
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8f31b62e15
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make flow of control more obvious
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2025-06-15 17:39:06 -04:00 |
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d38f97e465
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remove dead code
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2025-06-15 05:40:39 -04:00 |
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bb1b854b47
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check for empty molecule to avoid division by zero
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2025-06-15 05:40:16 -04:00 |
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d95d97db28
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remove dead code, avoid uninitialized access
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2025-06-15 05:25:19 -04:00 |
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a6b30c35ac
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use more obvious flow of control that does not confuse static code analysis
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2025-06-15 05:24:37 -04:00 |
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7fb930daed
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start adding tests for JSON format molecule files
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2025-06-15 00:00:59 -04:00 |
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72538fbb84
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warn about inconsistent units only during the first pass reading the file
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2025-06-14 23:36:20 -04:00 |
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97d09c2ec4
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update changelog
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2025-06-14 19:14:01 -04:00 |
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4bc5bc3d18
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update label only when needed
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2025-06-14 19:09:53 -04:00 |
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c5c1f47c20
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move redundant code to find pointer to main widget to helper function
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2025-06-14 19:04:43 -04:00 |
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0ea4ba28bf
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Merge remote-tracking branch 'github/develop' into apip
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2025-06-14 18:00:41 -04:00 |
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6004a58ab4
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fix spelling issues
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2025-06-14 17:59:01 -04:00 |
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90df96b16f
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fix bugs detected by GitHub Copilot
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2025-06-14 17:33:06 -04:00 |
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7dc4e17e0c
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fix compilation with MPI STUBS
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2025-06-14 12:59:07 -04:00 |
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2d5f02a398
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add lammps_add_molecule API to the C-library interface and python/fortran module
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2025-06-14 12:46:36 -04:00 |
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faa1dbc19d
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add missing type check and setting of ntypes for json data molecules
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2025-06-14 11:48:11 -04:00 |
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ea23af48d3
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only perform size check if section is present
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2025-06-14 11:47:24 -04:00 |
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e2cd2a1a17
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make error handling for checking the handle and its state more consistent
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2025-06-14 11:18:12 -04:00 |
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88f5ad160a
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use "const std::string &" instead of "const char *" it will be converted anyway
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2025-06-14 11:16:06 -04:00 |
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81bfcb80e7
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add missing prototype
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2025-06-14 11:15:05 -04:00 |
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df1d70bf99
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move up re-initialization one level to avoid uninitialized access
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2025-06-14 09:05:29 -04:00 |
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ced0d350f0
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handling parsing exceptions and check for error creating a backup
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2025-06-14 09:02:00 -04:00 |
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4b32e58f90
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make sure that all molecule members are initialized
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2025-06-14 08:48:25 -04:00 |
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1475111f7f
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use different ccache storage keys for gcc and clang
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2025-06-14 06:10:47 -04:00 |
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848ef74459
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download sphinx_toolbox extension and enable "collaps" directive
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2025-06-14 06:04:54 -04:00 |
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5013b80434
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-06-14 05:20:05 -04:00 |
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08d2856558
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Merge pull request #4627 from Saric-Group/bugfix/bond-react-peratom-mass
Fix segfault when masses are missing in post-reaction template in per-atom systems
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2025-06-14 05:18:47 -04:00 |
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2c9dac5505
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Merge branch 'develop' into bugfix/bond-react-peratom-mass
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2025-06-13 16:39:44 +02:00 |
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