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e728ca31d6
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Remove unused variable
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2025-01-28 16:35:16 -07:00 |
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ec2b98448d
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Fix bug in compute stress/cartesian density profile with periodic boundary conditions
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2025-01-28 16:33:19 -07:00 |
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800a5f6310
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Merge pull request #4409 from willzunker/mdr-rebase2
pair_style granular - MDR contact model
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2025-01-28 16:33:27 -05:00 |
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48f92a6404
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Merge pull request #4440 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-01-28 16:28:11 -05:00 |
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005433c7e3
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Merge branch 'develop' into develop-eipifun-with-doc
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2025-01-28 12:45:16 -07:00 |
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f8ac22ade7
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add flags and set up inheritance
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2025-01-28 12:42:34 -07:00 |
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bb83497f61
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add offset code to base omp files
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2025-01-28 12:40:50 -07:00 |
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1ebc109234
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2025-01-28 12:21:06 -05:00 |
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082fa6fae5
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2025-01-28 10:14:36 -07:00 |
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ab2c8af38d
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Fix issue with Kokkos QEq and ACKS2 when atoms are added and the neighlist isn't marked as rebuilt, original code by @alphataubio
Co-authored-by: Mitch Murphy <alphataubio@gmail.com>
Co-authored-by: Stan Moore <stanmoore1@gmail.com>
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2025-01-28 10:14:28 -07:00 |
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0f6ee5c8a1
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improve error messages
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2025-01-28 12:01:59 -05:00 |
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334dab68f7
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must flag function as override after adding virtual function in base class
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2025-01-28 05:37:24 -05:00 |
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2c3f0d65ac
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update docs
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2025-01-27 20:58:49 -05:00 |
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8f551df46a
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add fortran interface for lammps_addstep_compute() and lammps_addstep_compute_all()
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2025-01-27 20:38:08 -05:00 |
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026da76a3b
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cutoff radius related items
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2025-01-27 14:16:18 -08:00 |
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23045d62c5
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add plugin wrapper and swig interface to new LAMMPS library functions
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2025-01-27 14:29:15 -05:00 |
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5d47c417ed
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add fortran interface for lammps_clearstep_compute()
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2025-01-27 14:26:53 -05:00 |
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77e6a6dcef
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Suppress compiler warning since return value can be safely ignored
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2025-01-27 10:58:15 -07:00 |
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d42f881c06
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Remove unused variables to prevent compiler warnings
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2025-01-27 10:43:44 -07:00 |
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6398a7c7aa
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add test for the library interface to clearstep_compute and addstep_compute
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2025-01-27 12:25:46 -05:00 |
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0fde98cfbc
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use POINTER() captitalization consistently
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2025-01-27 11:17:04 -05:00 |
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a242511ce7
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avoid segfaults
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2025-01-27 11:16:27 -05:00 |
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3a986fb50d
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Merge remote-tracking branch 'github/develop' into python_computes
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2025-01-27 11:15:42 -05:00 |
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6bb022853e
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avoid segfault on command line errors
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2025-01-26 21:45:12 -05:00 |
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8e2cb0f4c8
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calculate molids on first timetstep of run
but do not delete molecules
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2025-01-26 15:22:00 -05:00 |
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4c22410548
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docs: molIDs range from 1 to # molecules
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2025-01-25 23:41:35 -05:00 |
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991b8c11ff
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delete option: reset molecule ID to index from 1
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2025-01-25 23:38:15 -05:00 |
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464d9d82d6
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return correct clusterIDs even on first timestep
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2025-01-25 23:33:04 -05:00 |
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baf9a9b2d2
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need to update delete_Tcount before returning
needs to be every timestep, regarding of Nfreq, etc. settings
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2025-01-25 23:14:09 -05:00 |
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00054a8d97
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Merge branch 'add-error-explanations' of github.com:lammps/lammps into add-error-explanations
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2025-01-25 21:50:39 -05:00 |
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28bc5fb2bd
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revise error messages to use pointers where possible and meaningful
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2025-01-25 20:37:55 -05:00 |
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f8750baf4e
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whitespace
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2025-01-25 20:37:22 -05:00 |
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281336800a
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Another error url for nbins
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2025-01-25 15:05:50 -07:00 |
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9fb8cc1d17
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drafting error urls for nbin classes
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2025-01-25 14:59:55 -07:00 |
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8482d150e1
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update label
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2025-01-25 16:22:12 -05:00 |
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ccc790265d
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geometric center -> com
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2025-01-25 16:21:21 -05:00 |
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ceac416f9a
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average charge -> total charge in pos file
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2025-01-25 15:16:26 -05:00 |
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0a954b0129
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per-atom mass bugfix for delete keyword
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2025-01-25 14:44:18 -05:00 |
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cbd99d29cf
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update pointers in case changed at some point
is 'clusterID' name for per-atom property too general?
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2025-01-25 14:17:20 -05:00 |
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4bdc02ef3a
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bugfix for when not using variable Nlimit
for delete option
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2025-01-24 23:41:00 -05:00 |
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3a44a03f04
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migrate clusterID to fix property/atom
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2025-01-24 23:29:10 -05:00 |
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563b5b0997
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flush buffers after writing error messages
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2025-01-24 20:43:12 -05:00 |
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e039927a31
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convert fix ave/histo to have improved error messages
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2025-01-23 22:29:56 -05:00 |
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8c6d0bef41
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remove repeated code
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2025-01-23 20:25:14 -05:00 |
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6fb318f61c
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Merge branch 'develop' into collected-small-changes
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2025-01-23 20:22:14 -05:00 |
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a0fcbc9b71
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Merge pull request #4442 from akohlmey/freeze-fmt-lib-prepare-std_format
Freeze fmt library at version 10.2.1 and add changes that prepare LAMMPS for transition to std::format
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2025-01-23 20:21:42 -05:00 |
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934bed29f5
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Revert "apply workarounds for (probably bogus) warnings or errors from nvcc"
This reverts commit 5ddad0bbde.
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2025-01-23 12:19:24 -05:00 |
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b9a8ddbb8c
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add versionadded tag
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2025-01-23 12:12:46 -05:00 |
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b5da9ce3e2
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-23 12:06:59 -05:00 |
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0dfd5d821a
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Merge pull request #4401 from mala-project/mala
Kokkos versions of bispectrum and Gaussian descriptors on grid
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2025-01-23 12:06:25 -05:00 |
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