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124516097c
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breathe is currently not compatible with sphinx 7.3
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2024-04-16 19:53:00 -04:00 |
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c855e44d0e
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small doc fixes
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2024-04-16 19:26:51 -04:00 |
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972d412186
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flag false positives
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2024-04-03 20:53:44 -04:00 |
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ef3d255a4b
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Merge branch 'develop' into pace-mliap
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2024-04-03 20:49:29 -04:00 |
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3db1e5f0f6
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mliap kk snap unittest back on only disable mliap kk for ACE
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2024-04-03 16:58:16 -06:00 |
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1529a61901
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Merge pull request #4111 from akohlmey/collected-small-fixes
Collected small fixes
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2024-04-03 16:56:25 -04:00 |
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4c9924984d
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modify access to fixes
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2024-04-03 15:58:24 -04:00 |
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ecd8fe71a1
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cosmetic
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2024-04-03 15:05:09 -04:00 |
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39d12e48d6
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must always return nfaces=0 for less than 3 vertices
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2024-04-03 15:04:39 -04:00 |
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c0abefeacb
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update links in manual to jacobi3() docs
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2024-04-02 23:53:25 -04:00 |
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78a3a7b9c2
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add optional argument to enable overriding sort order or eigenvalues/vectors
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2024-04-02 23:28:14 -04:00 |
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21745538a7
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Revert "change ordering of eigenvalues in jacobi3() function. update tests."
This reverts commit c4eadd3a59.
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2024-04-02 23:02:04 -04:00 |
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dfc68fb338
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-04-02 09:40:25 -04:00 |
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2ddd940a3e
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minor cosmetic changes
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2024-03-31 20:31:25 -04:00 |
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4eaf257e52
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small cleanups
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2024-03-31 19:49:01 -04:00 |
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051c818596
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enable and apply clang-format
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2024-03-31 19:39:21 -04:00 |
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3da6a7bdb0
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eliminate compatibility typedefs
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2024-03-31 19:29:09 -04:00 |
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0296ca75fb
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remove tabs
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2024-03-31 18:20:11 -04:00 |
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ff91728587
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reduce XDR compatibility code to only those routines that are used by dump xtc
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2024-03-31 18:09:40 -04:00 |
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0cdbcc801e
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switch to BSD 3-clause licensed XDR version, use c++11 portability, cleanups
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2024-03-31 17:42:41 -04:00 |
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ae6247d3be
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remove xdr_compat.h include and pimplify XDR struct, silence compiler warnings
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2024-03-31 17:41:35 -04:00 |
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f6bdc05c24
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alternate fix to PR #4116
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2024-03-30 19:19:47 -04:00 |
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a017a775bd
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Merge pull request #4108 from MightyHelper/develop
Allow compute spin for groups other than `all`
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2024-03-30 09:12:43 -04:00 |
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dcc7916210
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reorder header
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2024-03-29 21:32:08 -04:00 |
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b79bccec6c
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Merge pull request #4098 from GenieTim/patch-1
Fix variables compatibility with chunk arrays
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2024-03-29 20:34:03 -04:00 |
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7137290682
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Follow requested changes to patch
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2024-03-29 21:52:57 +01:00 |
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c684fa0920
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Merge branch 'lammps:develop' into patch-1
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2024-03-29 21:48:43 +01:00 |
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9c85e5a99b
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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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2024-03-29 14:27:43 -06:00 |
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996f5b9d52
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fix ttm doc formatting fixes
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2024-03-29 02:50:30 -04:00 |
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a13d53dd65
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disable references to cuFFT (which is not yet used)
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2024-03-28 16:14:44 -04:00 |
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f8d8ed0946
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use correct character class escapes
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2024-03-27 17:52:13 -04:00 |
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3c8ba3d376
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Update codeowners so changes to domain can be ported to KOKKOS package
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2024-03-27 13:14:52 -06:00 |
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edcbd2e761
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Fix bug in Kokkos when shrink-wrapping with no atoms
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2024-03-27 13:04:23 -06:00 |
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e5ea8c2670
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silence compiler warnings
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2024-03-27 06:04:56 -04:00 |
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cd154abe73
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add "Incorrect format in ... section of data file" to Error_details and url
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2024-03-26 23:56:38 -04:00 |
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b01efd96a5
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add missing link and expand docs for Unknown identifier in data file error
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2024-03-26 23:27:44 -04:00 |
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c4eadd3a59
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change ordering of eigenvalues in jacobi3() function. update tests.
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2024-03-26 01:52:07 -04:00 |
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45fbe73f2b
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Simplify output of windows version. If unknown build number just output "Windows Build #####"
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2024-03-25 22:48:01 -04:00 |
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f3391199e7
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correct formatting of tables
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2024-03-25 14:26:39 -04:00 |
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857298b639
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fix typo
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2024-03-23 03:38:38 -04:00 |
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3be5008aa8
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must skip KOKKOS tests for any ML-IAP inputs using snap descriptors
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2024-03-22 23:54:18 -04:00 |
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000c8f510d
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apply clang-format
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2024-03-22 23:38:02 -04:00 |
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7bd7396b6a
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correct and complete conventional build package logic
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2024-03-22 23:29:42 -04:00 |
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e4035dd9d5
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correct CMake script logic
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2024-03-22 23:19:38 -04:00 |
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7d94880ecd
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silence compiler warnings and apply clang-format
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2024-03-22 22:57:44 -04:00 |
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f2cd41bb1c
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cleanup
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2024-03-22 16:57:39 -06:00 |
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20cfebd6f8
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Merge branch 'pace-mliap' of github.com:jmgoff/lammps_compute_PACE into pace-mliap
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2024-03-22 16:51:59 -06:00 |
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414d9608f8
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fixed whitespace in docs
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2024-03-22 16:51:27 -06:00 |
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cb1e18256e
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Merge branch 'lammps:develop' into pace-mliap
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2024-03-22 16:35:31 -06:00 |
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176414b8e7
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kokkos error and standard make
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2024-03-22 16:33:49 -06:00 |
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