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6baa2f432c
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pylammps: fix get atom.mass by atom.type
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2024-04-14 18:27:42 -04:00 |
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c114938867
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Added symmetrization of cutoff in init_one() and fixed a print
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2024-04-04 21:05:03 -04:00 |
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e8294aa207
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Backport of PR #4098 from develop
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2024-04-04 21:04:19 -04:00 |
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6e32b0cada
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Allow compute spin for groups other than all
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2024-04-04 20:54:43 -04:00 |
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6243735af4
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Simplify output of windows version. If unknown build number just output "Windows Build #####"
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2024-04-04 20:54:03 -04:00 |
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5816c0875a
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Fix bug in Kokkos when shrink-wrapping with no atoms
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2024-04-04 20:53:29 -04:00 |
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a31617ef7b
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disable references to cuFFT (which is not yet used)
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2024-04-04 20:52:01 -04:00 |
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d5c7da1b0e
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fix bug in option arg parsing of fix ave/correlate, also update doc page for fix ave/correlate/long
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2024-04-04 20:51:13 -04:00 |
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0b1453f7ea
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call alternate minimum image code from @stanmoore1 from fix rigid/small
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2024-04-04 20:49:46 -04:00 |
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ba204b3989
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alternate fix to PR #4116
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2024-04-03 18:07:24 -04:00 |
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fd86bbd982
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must always return nfaces=0 for less than 3 vertices
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2024-04-03 15:08:59 -04:00 |
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020a4f6ee7
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update and refactor xdr support and update its license
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2024-03-31 21:49:48 -04:00 |
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36b9d93b52
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fix memory leaks in lammps_gather*concat() functions of the library interface
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2024-03-19 12:04:40 -04:00 |
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cbe2266e40
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update electron radius velocities and radii in EFF NH fixes analog to fix nve/eff
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2024-03-18 23:54:03 -04:00 |
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fb10881636
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fix bug in f2c string conversion detected by bound checking
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2024-03-18 10:28:18 -04:00 |
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dcbb09f321
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improved revision of write_dump output frequency setting for 64-bit timesteps
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2024-03-06 11:14:19 -05:00 |
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b00cb7e6bd
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add missing symlink
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2024-03-04 11:47:16 -05:00 |
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edfe752b2a
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try a different workaround for "fix not computed at compatible time" with write_dump
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2024-03-03 23:58:47 -05:00 |
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6d28d53d60
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fix missing thread initialization exposed by LAMMPS-GUI
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2024-03-03 18:36:38 -05:00 |
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9976d58b34
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flag branch as maintenance version again
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2024-03-02 15:14:08 -05:00 |
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46265e36ce
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Merge pull request #4044 from lammps/maintenance
Third Set of Collected Bug Fixes and Maintenance Updates for 2 August 2023 Stable release
patch_2Aug2023_update3
stable_2Aug2023_update3
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2024-03-02 15:11:27 -05:00 |
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2a8d16ee4b
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update MS-MEAM examples
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2024-03-01 18:56:43 -05:00 |
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54035fba79
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improve error messages for meam/ms
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2024-03-01 18:56:16 -05:00 |
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7ac835a12f
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Revert "This example needs to be replaced as it is not correct"
This reverts commit 688f4f5288.
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2024-03-01 18:34:13 -05:00 |
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6058fcc37e
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Revert "Removing because examples/meam/msmeam removed"
This reverts commit 573021b362.
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2024-03-01 18:34:04 -05:00 |
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ee5ee22b47
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Revert "Added comment about not using ialloy with meam/ms"
This reverts commit a6c5f3f714.
# Conflicts:
# doc/src/pair_meam.rst
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2024-03-01 18:33:30 -05:00 |
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6138369079
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Revert "must remove unit test for meam/ms since potentials were removed"
This reverts commit 50b8fe9c61.
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2024-03-01 18:33:01 -05:00 |
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b7820bfd0e
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whitespace
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2024-03-01 17:22:18 -05:00 |
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50b8fe9c61
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must remove unit test for meam/ms since potentials were removed
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2024-03-01 17:15:47 -05:00 |
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8fa42612e6
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Added override for ialloy default with MS-MEAM
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2024-03-01 17:12:33 -05:00 |
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a6c5f3f714
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Added comment about not using ialloy with meam/ms
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2024-03-01 16:50:56 -05:00 |
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573021b362
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Removing because examples/meam/msmeam removed
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2024-03-01 16:46:55 -05:00 |
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688f4f5288
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This example needs to be replaced as it is not correct
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2024-03-01 16:42:13 -05:00 |
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2831b904e9
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cosmetic
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2024-03-01 07:19:42 -05:00 |
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bff40d2add
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flag as update 3
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2024-03-01 03:06:19 -05:00 |
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7d2b2ff776
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restore correct formatting to meam_force.cpp and port changes to KOKKOS
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2024-02-28 17:20:35 -05:00 |
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1d09911bdb
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Fixed additional errors with multicomponent systems, making msmeamflag independent of ialloy
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2024-02-28 17:20:27 -05:00 |
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e446b17d41
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Fixed error in forces that only affects non-zero t1m MS-MEAM models
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2024-02-26 09:20:48 -05:00 |
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e7ce03aa0a
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fix conversion bug when input is in radians
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2024-02-26 07:54:46 -05:00 |
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a9eaa71f8c
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make PLUGIN package compatible with static linkage of LAMMPS
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2024-02-26 06:59:43 -05:00 |
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6203c18ef0
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add cuFFT presence error check to CMake script
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2024-02-24 03:41:45 -05:00 |
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a7aacd2440
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document requirement of per-type masses
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2024-02-22 04:34:41 -05:00 |
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2178ba2513
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a few more corrections
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2024-02-21 21:04:00 -05:00 |
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8277218cbb
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correct output
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2024-02-21 20:52:27 -05:00 |
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13d7178f95
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monte carlo insertions require per-type masses
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2024-02-21 20:46:52 -05:00 |
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1255772864
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use a more "CMake" way to link to cuFFT with check in CMake config run
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2024-02-21 10:49:55 -05:00 |
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0878fca16e
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add detection for CrayClang to the OpenMP compatibility check
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2024-02-13 11:09:53 -05:00 |
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147ad3c67c
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avoid installing libraries and headers from downloaded external libraries
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2024-02-09 13:45:52 -05:00 |
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05e4dded0f
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fix bug with assigning molecule IDs in parallel
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2024-02-09 11:08:21 -05:00 |
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5739203ad3
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small optimization and portability to Solaris/OpenIndiana
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2024-02-07 23:01:47 -05:00 |
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