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32186b98f5
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more debugging
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2023-02-09 14:05:47 -07:00 |
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618e766d5f
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organize NWChem examples
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2023-02-08 16:06:45 -07:00 |
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2cd32d7e76
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clean up
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2023-02-08 12:54:34 -07:00 |
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10b20ec647
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more examples in QUANTUM/LATTE
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2023-02-08 12:48:50 -07:00 |
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3419bfa3f2
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LATTE examples dir
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2023-02-07 15:21:43 -07:00 |
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c60fd6f89d
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more debugging and examples with NWChem
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2023-02-06 18:06:04 -07:00 |
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08b9af89bb
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more work with NWChem
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2023-02-06 14:46:40 -07:00 |
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b7ed8828e7
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start adding QE support to exampes/QUANTUM
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2023-02-03 18:14:50 -07:00 |
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c45b9a5301
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more debugging
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2023-02-03 15:20:18 -07:00 |
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fd1823a890
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more debugging
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2023-02-03 08:00:58 -07:00 |
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751e33c70e
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more LATTE refactoring and debugging
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2023-02-02 18:16:45 -07:00 |
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12079c32de
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Merge branch 'develop' into fix-mdi-qmmm
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2023-02-02 13:10:55 -07:00 |
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b3262684af
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more LATTE debugging
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2023-02-01 17:15:25 -07:00 |
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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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3756520078
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Merge branch 'develop' into collected-small-fixes
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2023-01-26 21:48:42 -05:00 |
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3be1dd0488
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update PIMD examples
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2023-01-26 18:48:30 -05:00 |
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7f810ff59c
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update PIMD example1
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2023-01-26 18:27:58 -05:00 |
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2f8ba9dd32
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cleanup
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2023-01-26 15:47:22 -07:00 |
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6c8aec1ff4
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whitespace
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2023-01-26 15:35:08 -07:00 |
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f99853fab8
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Update example with new syntax
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2023-01-26 15:30:12 -07:00 |
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a7b357b951
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Rename example
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2023-01-26 15:10:01 -07:00 |
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b48d483fd6
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Merge branch 'develop' into msmeam-adr
# Conflicts:
# src/MEAM/pair_meam.cpp
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2023-01-26 15:46:34 -05:00 |
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d88a4a768d
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Style changes
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2023-01-25 14:52:02 -07:00 |
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f58aeecec0
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Use bin neighbor list with Kokkos
|
2023-01-25 14:05:55 -07:00 |
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8f554a3b1c
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Clean up
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2023-01-24 12:30:18 -07:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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694b1b5748
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remove Fortran library based MESONT styles and the library itself
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2023-01-20 19:12:42 -05:00 |
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7cf9b30943
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Confirm agreement with old meam example
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2023-01-17 21:27:21 -07:00 |
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f98a2357fd
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Merge remote-tracking branch 'upstream/develop' into msmeam-adr
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2023-01-17 21:18:58 -07:00 |
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ff9ccc96bf
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Clean up
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2023-01-17 21:11:07 -07:00 |
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665b877063
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Update msmeam example and clean up code
|
2023-01-16 07:37:32 -07:00 |
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e1a8a70a6c
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replace individual *verbose* / *terse* keywords with *verbosity* setting
|
2023-01-14 07:06:26 -05:00 |
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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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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
|
add MEAM example to fire minimizer examples
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2023-01-12 23:26:30 -05:00 |
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a68fca43e5
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make error message consistent with name of executable
|
2023-01-12 12:09:59 -05:00 |
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