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d012d13c19
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fix typo in dihedral_quadratic.cpp
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2025-04-07 20:52:55 +02:00 |
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4ce473a649
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Merge branch 'lammps:develop' into fix-adapt-dihedral
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2025-04-07 19:54:18 +02:00 |
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239eb64cbb
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modifications in fix adapt.cpp
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2025-04-07 11:58:24 +02:00 |
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2b38b6d1c0
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extract() implementation for dihedral class2
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2025-04-07 11:35:20 +02:00 |
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e93709d34e
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extract() implementation for dihedral helix
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2025-04-07 11:20:53 +02:00 |
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7655a4cb84
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extract() implementation for dihedral multi/harmonic
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2025-04-07 09:30:44 +02:00 |
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e956e5ccda
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extract() implementation for dihedral charmm and charmmfsw
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2025-04-07 09:24:44 +02:00 |
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55964c1233
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extract() implementation for dihedral cosine squared restricted
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2025-04-07 09:11:42 +02:00 |
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27ac8c0ea1
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extract() implementation for dihedral opls
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2025-04-07 09:05:42 +02:00 |
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0c71daabbe
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Merge pull request #4530 from akohlmey/collected-small-fixes
Collected small fixes and changes.
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2025-04-04 12:04:46 -04:00 |
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d1dd05bf4e
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update unit test for quadratic dihedral
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2025-04-04 17:19:54 +02:00 |
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996faf7a94
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update documentation
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2025-04-04 17:11:30 +02:00 |
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3182dc26da
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extract() implementation for dihedral quadratic
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2025-04-04 17:06:29 +02:00 |
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0879548737
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change fix adapt header file
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2025-04-04 17:03:58 +02:00 |
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54d7f46151
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modifications in dihedral & dihedral_hybrid
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2025-04-04 17:00:52 +02:00 |
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ccd6eeb8af
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unit test
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2025-04-04 16:53:57 +02:00 |
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5086c639e2
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improve docs and use dtype as parameter name to avoid confusion with type
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2025-04-04 10:41:35 -04:00 |
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f4f0a22ee1
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improve valgind suppression information and format
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2025-04-04 10:19:38 -04:00 |
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66fbc40944
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add valgrind suppression for Kokkos
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2025-04-04 10:09:33 -04:00 |
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af31dd3a6b
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update suppressions so they work with both the library interface and the standalone executable
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2025-04-04 09:16:23 -04:00 |
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5d32a1e61a
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don't mix malloc() and delete
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2025-04-04 06:53:12 -04:00 |
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50f42f203d
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make consistent, remove ghost member map
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2025-04-04 06:52:02 -04:00 |
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d06bfbf180
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add missing index
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2025-04-04 03:41:22 -04:00 |
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a3de234873
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update valgrind suppressions for Fedora 41
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2025-04-04 03:40:25 -04:00 |
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fdf5f8dd22
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avoid division by zero
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2025-04-04 03:39:56 -04:00 |
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cadac64ab6
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plug memory leak detected by coverity scan
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2025-04-04 03:39:39 -04:00 |
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9d61ff4bba
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add support for compiling fully static LAMMPS executable with libcurl
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2025-04-04 00:45:19 -04:00 |
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daf58e72dc
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update for recent changes
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2025-04-03 22:45:37 -04:00 |
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91283d98cc
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allow to set https_proxy via preferences if not set via environment variable
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2025-04-03 22:27:57 -04:00 |
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1892189eaa
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looking for libcurl components fails for some installations
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2025-04-03 18:46:16 -04:00 |
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f447a0476c
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discuss using a proxy with geturl, e.g. on a cluster compute node
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2025-04-03 18:45:14 -04:00 |
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65992f7ba2
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mention LAMMPS tutorial files download support
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2025-04-03 18:44:40 -04:00 |
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999e6d95d4
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list post_constructor methods and modernize description
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2025-04-03 13:47:53 -04:00 |
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609b60c211
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set LAMMPS-GUI version
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2025-04-03 08:56:05 -04:00 |
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216b9218cb
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flag development version
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2025-04-03 08:52:54 -04:00 |
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75e12e2004
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add missing overrides
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2025-04-02 17:11:17 -04:00 |
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7b4c33630d
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Merge pull request #4524 from akohlmey/next_release
Step version strings for next feature release
patch_2Apr2025
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2025-04-02 16:04:25 -04:00 |
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0a7f55688b
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Merge pull request #4463 from bathmatt/lammps-kokkos-mliap-comms
Added code which provides callbacks from external ML-IAP functions to…
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2025-04-02 14:28:24 -04:00 |
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91e4cbb564
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update a couple more pending version tags
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2025-04-02 14:20:57 -04:00 |
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0043bca33d
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Merge branch 'develop' into next_release
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2025-04-02 14:11:45 -04:00 |
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9cfcb971b9
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whitespace
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2025-04-02 12:04:18 -06:00 |
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cb8550465e
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Merge pull request #4507 from navlalli/qeqr
Add fix qeq/rel/reaxff
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2025-04-02 13:19:55 -04:00 |
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8df9f3404b
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Merge pull request #4467 from evoyiatzis/patch-2
extend fix adapt to treat improper angles
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2025-04-02 12:18:40 -04:00 |
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92321f4cad
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Merge pull request #4521 from stanmoore1/kk_update_4.6.0
Update Kokkos library in LAMMPS to v4.6.0
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2025-04-02 11:30:17 -04:00 |
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9f7653dd37
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Merge pull request #4519 from fxcoudert/extxyz2
Add extended XYZ dump style extxyz
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2025-04-02 10:59:18 -04:00 |
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38df714672
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Merge branch 'develop' into lammps-kokkos-mliap-comms
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2025-04-02 08:32:44 +02:00 |
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8defe0e798
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Merge pull request #4482 from rbberger/dihedral_multi_harmonic_kokkos
add dihedral multi/harmonic/kk
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2025-04-01 21:37:51 -04:00 |
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d51017c878
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Set pending version tags to 2Apr2025
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2025-04-01 21:30:53 -04:00 |
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5bd3218372
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update version strings
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2025-04-01 21:29:59 -04:00 |
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5933eca83f
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Merge pull request #4515 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2025-04-01 21:16:16 -04:00 |
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