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c53ea66f39
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debgging for LATTE
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2023-02-01 14:20:27 -07:00 |
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090e61f0ec
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more debugging
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2023-02-01 11:31:15 -07:00 |
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a81e6693cd
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more work on LATTE interface
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2023-02-01 10:53:08 -07:00 |
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2b5ef8d93e
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add plugin input script
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2023-01-31 16:04:59 -07:00 |
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018a815398
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start work on LATTE wrapper
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2023-01-31 16:02:55 -07:00 |
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7c9068c34a
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correct nonPBC vs PBC calls to PySCF
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2023-01-31 13:31:42 -07:00 |
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b4ac95b225
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add support for NWChem in examples/QUANTUM
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2023-01-31 12:40:54 -07:00 |
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dc5980ab7e
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coments
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2023-01-31 08:04:25 -07:00 |
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be22256765
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edits
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2023-01-31 07:44:23 -07:00 |
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e7bcdc63e5
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add instructions for running 2-water QMMM PySCF problem
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2023-01-31 07:43:20 -07:00 |
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3b2647917f
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add PySCF to renamed examples/QUANTUM dir
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2023-01-30 15:45:07 -07:00 |
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092a67ab93
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debug
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2023-01-30 15:41:25 -07:00 |
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243fcbf47d
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more debugging
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2023-01-30 14:08:18 -07:00 |
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8bc8f3eb4c
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debugging
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2023-01-27 12:20:30 -07:00 |
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bc567ac406
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added more MM suppport for direct method
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2023-01-25 16:23:17 -07:00 |
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07c17d4e63
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debugging on coupled mode
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2023-01-20 15:49:29 -07:00 |
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2695ecbc07
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updates to fix mdi/qmmm
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2023-01-20 14:22:20 -07:00 |
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4d7a5fb225
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support two modes of QMMM coupling
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2023-01-18 16:19:19 -07:00 |
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25a8e08703
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Merge branch 'develop' into fix-mdi-qmmm
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2023-01-18 15:19:57 -07:00 |
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24fec6bdbd
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Merge pull request #3592 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
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2023-01-14 00:44:48 -05:00 |
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c415385ab4
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Merge pull request #3594 from akohlmey/abc-fire-alternative
Alternative implementation of ABC-FIRE
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2023-01-13 21:28:25 -05:00 |
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acb59c8b74
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Merge pull request #3597 from lammps/dump-grid-dimension
Add ITEM: DIMENSION to dump grid output
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2023-01-13 17:42:35 -05:00 |
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882f155d94
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whitespace
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2023-01-13 14:51:40 -05:00 |
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50cc866081
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sync with stable branch
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2023-01-13 14:47:51 -05:00 |
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651e95654c
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more details on dump snapshot header values
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2023-01-13 12:34:05 -07:00 |
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652a8804e2
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enable and apply clang-format
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2023-01-13 12:31:47 -05:00 |
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9169d88090
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add ITEM: DIMENSION to dump grid src/doc
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2023-01-13 09:42:11 -07:00 |
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8e138161af
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add more thorough checks on Fortran and MPI support for Fortran.
also works around issue with GNU Fortran 12 and later
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2023-01-13 11:02:24 -05:00 |
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a1f5d8420a
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compile test for coupling to the LAMMPS library via fortran, check if it runs
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2023-01-13 06:26:06 -05:00 |
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aa2d2509d8
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plug memory leaks in coupling examples
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2023-01-13 05:40:28 -05:00 |
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b03e9609ce
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synchronize API with library.h, zero struct on allocation, determine exception support at runtime.
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2023-01-13 05:30:49 -05:00 |
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59a9161435
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add bugfix for plugin wrapper of library interface from Stan
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2023-01-13 03:54:22 -05:00 |
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a155ef8695
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add MEAM example to fire minimizer examples
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2023-01-12 23:26:30 -05:00 |
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692bdaea37
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reorder
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2023-01-12 18:28:01 -05:00 |
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a68fca43e5
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make error message consistent with name of executable
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2023-01-12 12:09:59 -05:00 |
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8d42212f38
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remove bogus tags
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2023-01-12 05:33:51 -05:00 |
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34e54dbfc9
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grammar
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2023-01-11 22:30:06 -05:00 |
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27961907ad
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small doc tweaks
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2023-01-11 21:23:57 -05:00 |
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00908fef17
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gather Kokkos device/arch settings and print in summary
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2023-01-11 18:14:58 -05:00 |
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0104824727
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remove min style fire/old
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2023-01-11 07:33:16 -05:00 |
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ee77055e49
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make consistent
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2023-01-11 06:46:02 -05:00 |
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91cfe90aa3
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add missing tracking of updated file lists from globbing in the LEPTON package
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2023-01-11 01:09:54 -05:00 |
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5dd8a33abe
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improve error message
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2023-01-10 21:07:45 -05:00 |
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f5a8a0c398
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update examples. add abcfire variants
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2023-01-10 16:28:18 -05:00 |
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8800adf1cd
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fully integrate ABC-FIRE and make it a min_modify option
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2023-01-10 16:20:00 -05:00 |
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f42fa9c565
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remove references to long obsolete .d dependency files
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2023-01-10 12:32:01 -05:00 |
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58097b2e5f
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fold abcfire code into MinFire class
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2023-01-09 20:49:57 -05:00 |
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49792fd984
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improve error checking and error messages when a pair style was use multiple times
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2023-01-09 19:55:43 -05:00 |
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b3396f109b
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Merge pull request #3589 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2023-01-09 19:07:03 -05:00 |
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f3b14bc39c
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Merge pull request #3576 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2023-01-09 16:25:24 -05:00 |
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