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0314c9892c
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silence compiler warnings
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2023-06-14 10:26:38 -04:00 |
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3b37c92b87
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consistently print error when box has changed to triclinic without redefining kspace style
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2023-06-14 10:06:01 -04:00 |
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bc52d863b4
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cosmetic
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2023-06-14 08:48:01 -04:00 |
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beabb4effe
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remove dead code
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2023-06-14 03:48:59 -04:00 |
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2afa07655f
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set code owner for fix pimd/langevin
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2023-06-14 03:44:11 -04:00 |
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dfd384eeff
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some more formatting and programming style improvements
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2023-06-14 03:40:38 -04:00 |
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494341ba48
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error out when using barostat without pressure couple or vice versa
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2023-06-14 03:40:12 -04:00 |
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6f69e5ae02
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initialized all pointers to null in initializer list
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2023-06-14 03:18:37 -04:00 |
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8984b89feb
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use consistent comments, apply clang-format
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2023-06-14 03:18:17 -04:00 |
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f128de7dd0
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Bugfix from @ndtrung81 for indexing bug when tallying per-atom Coulomb energy
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2023-06-13 15:13:16 -04:00 |
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54286ce4dd
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Merge pull request #3781 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-06-08 22:03:23 -04:00 |
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cbf062f383
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Merge pull request #3809 from jtclemm/sdpd-examples
Updating SDPD examples
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2023-06-08 20:06:35 -04:00 |
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4cad18a057
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document Fortran version of lammps_last_thermo
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2023-06-08 19:59:47 -04:00 |
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ce38bb988d
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add lammps_last_thermo support to swig, plugin and fortran interface
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2023-06-08 19:12:59 -04:00 |
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5d4f9abf5b
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add unit tests for c-library interface and plain python module
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2023-06-08 15:15:28 -04:00 |
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81854cd03e
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change type keyword to return a pointer to static location for better portability
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2023-06-08 14:55:45 -04:00 |
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b093f1aac1
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move versionadded tags to the top, replace some missed TBD with version info
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2023-06-08 13:11:19 -04:00 |
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3f6032e80d
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add python module interface to lammps_last_thermo, small consistency fixes
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2023-06-08 13:05:37 -04:00 |
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8ddac8cf02
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search through the python folders recursive to detect all pending version tags
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2023-06-08 12:46:41 -04:00 |
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a2c968386e
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include versionadded tag
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2023-06-08 12:46:00 -04:00 |
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36cac1e83d
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make sure the field_data vector size always matches the size of the keywords vector
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2023-06-08 12:45:41 -04:00 |
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d6ad52ea66
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allow wildcards with "cutoff" keyword to fix reaxff/species
this also switched to using fmtlib for column aligned output formatting
and re-applies clang-format.
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2023-06-08 09:46:33 -04:00 |
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2272d8dd20
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add new library interface function to documentation
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2023-06-08 09:45:12 -04:00 |
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dd0bba6ac7
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whitespace
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2023-06-07 20:37:53 -04:00 |
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7551219d81
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correct multitype unittest for -DLAMMPS_SMALLSMALL
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2023-06-07 20:16:26 -04:00 |
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9235377b44
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Merge branch 'develop' into collected-small-fixes
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2023-06-07 20:05:06 -04:00 |
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491e152289
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add API to library interface to access last thermo data
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2023-06-07 16:21:01 -04:00 |
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de561737a3
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update docs
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2023-06-07 15:28:35 -04:00 |
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af25bd87fb
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Merge branch 'develop' into collected-small-fixes
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2023-06-07 15:23:54 -04:00 |
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30e6b8b9b6
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make more reliable with explicit loops using exported nfield value
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2023-06-07 15:19:58 -04:00 |
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620cca34d4
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add accessor to nfield, make certain field types are initialized early
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2023-06-07 15:19:13 -04:00 |
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b7afe412dc
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Updating SDPD examples
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2023-06-07 13:08:46 -06:00 |
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6360c02daa
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use explicit const references
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2023-06-07 14:04:41 -04:00 |
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5fdba37492
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Merge pull request #3807 from jtclemm/BPM
Misc minor patches/features in BPM/Granular packages
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2023-06-07 13:55:00 -04:00 |
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73693ca25b
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Merge pull request #3787 from oywg11/ilp-water-graphene
Registry-Dependent Potential for Interfaces of Water with Graphene
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2023-06-07 11:48:43 -04:00 |
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57f166670f
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fix versionadded macro so it is detected when actual version is added
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2023-06-07 06:38:52 -04:00 |
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37d894db51
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update/clarify docs
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2023-06-07 06:30:07 -04:00 |
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bd3e7882e6
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remove unused include and related statements
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2023-06-07 06:25:47 -04:00 |
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f406aa1492
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Merge pull request #3792 from evoyiatzis/master
Inclusion of bond & angle contributions to "compute stress/mop"
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2023-06-07 06:09:58 -04:00 |
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53b1af7720
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LAMMPS programming style/conventions updates
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2023-06-07 05:11:53 -04:00 |
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0f925f7a39
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reformat, add versionadded marker
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2023-06-07 04:33:37 -04:00 |
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b81b1f5ecc
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switch dump yaml/netcdf thermo output to use new caching API. remove old API.
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2023-06-06 22:40:13 -04:00 |
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74a9cfc110
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Merge pull request #3660 from Yi-FanLi/pimd_langevin
Add fix style pimd/langevin
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2023-06-06 21:31:28 -04:00 |
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14acb3e0ca
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add multitype data type and unittest (including tests for ubuf)
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2023-06-06 21:29:50 -04:00 |
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f83867787c
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update error message
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2023-06-06 18:17:39 -04:00 |
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5ff6fd9aad
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rename kBT to kt
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2023-06-06 18:14:28 -04:00 |
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a415d732fc
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rename Langevin init
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2023-06-06 18:11:01 -04:00 |
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ee6b12ee30
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Correct reference info
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2023-06-06 18:04:26 -04:00 |
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0ec5274873
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Merge branch 'develop' into BPM
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2023-06-06 14:40:51 -06:00 |
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e954d8f050
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correctly indicate OPT package version of pair style
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2023-06-06 16:11:03 -04:00 |
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