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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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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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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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0cc5a5dbbc
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update pair style meam/sw/spline examples add log files
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2022-12-18 11:18:43 -05:00 |
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387c07e6a2
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update meam/sw/spline examples for Si. add logs
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2022-12-18 11:08:14 -05:00 |
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ac20f22056
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type-labels: polystyrene example
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2022-12-16 18:39:37 -05:00 |
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b4302ea899
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Merge branch 'lammps:develop' into fortran2_updates
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2022-12-16 12:16:23 -06:00 |
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f0af982d09
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tiny_epoxy: actually use log files
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2022-12-15 13:22:15 -05:00 |
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35eff624ab
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nylon_melt: actually use log files
not output file
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2022-12-15 13:16:49 -05:00 |
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b5eb64cc0c
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type labels for tiny_nylon example
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2022-12-15 13:08:25 -05:00 |
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281e67d6fb
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Merge branch 'develop' into distributed-grids
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2022-12-14 18:12:10 -05:00 |
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49cccd7526
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add example for fix sgcmc
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2022-12-13 16:35:49 -05:00 |
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8248b5bc18
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Merge branch 'develop' of github.com:lammps/lammps into distributed-grids
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2022-12-13 13:00:31 -07:00 |
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983401b015
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type labels for nylon_melt example
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2022-12-13 00:37:09 -05:00 |
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0375a7569e
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type labels for tiny_epoxy example
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2022-12-12 17:08:42 -05:00 |
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0a608abaac
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Merge branch 'lammps:develop' into fortran2_updates
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2022-12-06 18:11:36 -06:00 |
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31ca8fbbed
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Merge pull request #3449 from cesmix-mit/pod
ML potentials with proper orthogonal descriptors
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2022-12-05 12:29:13 -05:00 |
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01f835d6d6
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Merge branch 'lammps:develop' into fortran2_updates
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2022-12-04 23:40:53 -06:00 |
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17a921f8e5
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Added obsolescence warning to Makefile
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2022-12-04 18:54:27 -06:00 |
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e20235b7e5
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Added text to README and LAMMPS.F90 making examples/COUPLE/fortran2 obsolete
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2022-12-04 18:34:22 -06:00 |
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fa160a21c2
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Move precision and basename options from param input file to data input file
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2022-12-02 17:41:34 -05:00 |
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e4791356c7
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Add regularization parameter to make the fitting more robust.
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2022-12-02 10:29:46 -05:00 |
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7968c49916
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rename old log and add logs for second example
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2022-12-01 23:22:27 -05:00 |
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7ec27b4c09
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update logs and unit test
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2022-12-01 23:18:41 -05:00 |
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e79ae87957
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Stabilize the linear solve and update Ta examples
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2022-12-01 22:38:09 -05:00 |
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3fea762e30
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Merge branch 'distributed-grids' of github.com:lammps/lammps into distributed-grids
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2022-12-01 15:51:31 -07:00 |
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1ba9ff7817
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add new grid-based examples
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2022-12-01 15:51:17 -07:00 |
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99b5053991
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Update log files
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2022-12-01 16:07:22 -05:00 |
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82375f75e4
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Update reference log files
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2022-12-01 15:53:26 -05:00 |
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1228b89ece
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Add a quadratic pod example for Ta
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2022-12-01 15:37:05 -05:00 |
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2738f18889
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Add optional precision to round the coefficients to ensure consistency across platforms
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2022-12-01 13:53:42 -05:00 |
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