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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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1ba1b7111d
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Merge branch 'develop' into apip
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2025-06-13 08:42:29 -04:00 |
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ee165e72de
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minor changes of APIP doc page
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2025-06-13 12:15:03 +02:00 |
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3a628ce4b1
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simplify by returning new variable index in creator function and avoid calling finder
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2025-06-13 04:37:09 -04:00 |
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c5920eeb8d
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stop installing components from the downloaded pace library
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2025-06-13 03:30:33 -04:00 |
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5b8c505c2d
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only strip debug info
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2025-06-13 02:19:01 -04:00 |
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c79a1a6bed
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flag as development version
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2025-06-13 02:18:35 -04:00 |
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0d2f47ddd4
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Merge pull request #4613 from akohlmey/next_release
Set version date for next feature release
patch_12Jun2025
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2025-06-13 02:08:04 -04:00 |
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336bb4622d
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add a few missing version tags
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2025-06-13 00:08:05 -04:00 |
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380ad17cf3
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Merge branch 'develop' into next_release
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2025-06-13 00:01:50 -04:00 |
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949bac6b4a
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Merge pull request #4614 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2025-06-12 23:59:06 -04:00 |
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4865235998
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small doc tweaks and update for the simplified installation
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2025-06-12 22:49:38 -04:00 |
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dcf604875c
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cosmetic
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2025-06-12 22:34:56 -04:00 |
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3052bc7f4c
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make added comments consistent and consistently formatted
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2025-06-12 22:31:33 -04:00 |
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6df845a8d8
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Merge remote-tracking branch 'github/develop' into apip
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2025-06-12 22:27:03 -04:00 |
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fa59b1c6f2
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correct and simplify install script for legacy build system
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2025-06-12 22:25:55 -04:00 |
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66684deb9f
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Merge pull request #4600 from akohlmey/molecule-refactor-for-json
Refactor Molecule class to add support for JSON format molecule files
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2025-06-12 22:22:39 -04:00 |
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550048f458
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-12 21:21:38 -04:00 |
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37b02a27fa
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improve error messages
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2025-06-12 21:21:14 -04:00 |
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f389b6676b
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make inconsistent units an error; special case: "real" and "metal" are compatible
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2025-06-12 21:20:52 -04:00 |
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