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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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f0578bbf63
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Merge branch 'develop'
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2023-01-29 13:27:54 -05:00 |
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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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19dab05b45
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Update liblammpsplugin.c
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2023-01-26 09:35:10 +02:00 |
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3714abec24
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Update liblammpsplugin.h
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2023-01-26 09:34:01 +02:00 |
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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
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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
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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
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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
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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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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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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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d5e29864ab
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Allocate meam arrays and fully implement force calculation
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2023-01-10 15:14:14 -07:00 |
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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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f175a15627
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Merge branch 'develop' into gran-temp
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2023-01-10 09:58:50 -07:00 |
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b419a98f0f
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Identify segfault with arho params
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2023-01-06 15:49:09 -07:00 |
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9a8455f546
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Merge pull request #3577 from bathmatt/kokkos-mliap-pytorch
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy a…
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2023-01-06 14:24:10 -05:00 |
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56cb967991
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enforce consisten eigenvector signs for ML-POD parameter coefficients
This also updates the bundled coeffs file and reference outputs.
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2023-01-05 22:43:53 -05:00 |
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843cc98531
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Merge pull request #3569 from jrgissing/type-labels-bond/react-examples
Type labels for bond/react examples
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2023-01-05 19:22:43 -05:00 |
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d47acfc0c4
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Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided
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2022-12-28 07:01:47 +01:00 |
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8a2257f568
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remove the obsolete legacy fortran 77 wrapper. update Fortran section of manual.
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2022-12-23 06:56:07 -05:00 |
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885108e95b
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Merge branch 'lammps:develop' into fortran2_updates
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2022-12-22 20:31:05 -06:00 |
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84d97a9ef7
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type labels for create_atoms_polystyrene example
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2022-12-20 13:15:59 -05:00 |
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e9b4d2c55d
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fix windows support bug
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2022-12-19 20:04:27 -05:00 |
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3e9bb99daa
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Merge branch 'develop' into collected-small-changes to resolve merge conflicts
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2022-12-19 12:42:09 -05:00 |
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91325d49c5
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update examples and log files for pair style meam/spline
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2022-12-18 11:32:37 -05:00 |
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9de23dd2df
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correct for changed reference results due to fixing the potential file issue
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2022-12-18 11:22:11 -05:00 |
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