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dd6f584476
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removed debug lines
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2023-01-04 11:53:43 +01:00 |
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4a96ce6ccc
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whitespace
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2023-01-03 21:33:27 -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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78910eb0e1
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add comment that this file needs to be updated when APIs are added
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2022-10-28 21:13:50 -04:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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3c4b0a0c04
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expand homepage checker tool to check a few more folders and apply updates
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2022-10-24 10:58:39 -04:00 |
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1d69e93330
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make Linux behavior default for loading Python shared lib
This adds portability to platforms like FreeBSD
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2022-10-21 15:32:55 -04:00 |
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24379d009c
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flag lammps.has_package() python method as new
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2022-10-14 04:48:08 -04:00 |
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0a8dfb73da
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make lammps_config_has_package() accessible in Python module
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2022-10-14 04:46:32 -04:00 |
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ea512ce2bb
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update comments about which files to keep synchronized for consistency
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2022-10-03 09:22:28 -04:00 |
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da2f7f6fad
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Forgot to put LMP_VAR_VECTOR in the documentation
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2022-09-30 20:14:40 -05:00 |
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9183c0e1c8
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Removed commented-out line now that I know it works
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2022-09-30 20:02:23 -05:00 |
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a323e09822
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Merge branch 'lammps:develop' into fortran-further-tinkering
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2022-09-30 19:40:32 -05:00 |
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756d24ff9e
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Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
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2022-09-30 16:02:26 -05:00 |
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a7071fea78
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Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
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2022-09-29 19:28:15 -05:00 |
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1d4297e2dd
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Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
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2022-09-28 22:09:26 -05:00 |
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3e9dca3017
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Implement alternate and recommended way to set properties of abstract base class
See: https://github.com/lammps/lammps/security/code-scanning/476
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2022-09-26 21:01:22 -04:00 |
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be98b5a168
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Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
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2022-09-26 20:33:17 -04:00 |
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59ca352e48
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whitespace
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2022-09-24 15:34:41 -04:00 |
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49a3be17cb
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c-library functions should be always present, documented, and lowercase
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2022-09-24 03:07:24 -04:00 |
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5aad045686
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Improve incompatible python interpreter warning
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2022-09-23 16:51:20 -06:00 |
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86d1aacf7e
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add function to dispatch LAMMPS errors to library interfaces
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2022-09-23 16:28:15 -04:00 |
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3d7a31a59f
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-09 14:03:43 -06:00 |
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e563eb41c1
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Remove unnecessary comments
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2022-09-06 09:08:42 -06:00 |
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341f5cf40d
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Ensure all subnets are proper dtype
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2022-09-06 08:40:43 -06:00 |
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bd7a7d4f74
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Working MD with 2 atom types
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2022-09-06 08:21:01 -06:00 |
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d5ae116a89
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Rename mliap_unifiedpy.pyx to mliap_unified_couple.pyx, fix references
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2022-09-01 02:57:48 -06:00 |
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a17e3e2350
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Add init parameters to Unified LJ example
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2022-09-01 02:43:16 -06:00 |
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0ba0a382c3
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Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
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2022-08-16 02:36:23 -06:00 |
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7a76a6ee36
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Implement python-side unified support, add example
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2022-08-16 02:35:31 -06:00 |
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06285556c9
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Move unified L-J initialization to definition
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2022-08-16 02:34:15 -06:00 |
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af5eacfe8c
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-10 21:58:37 -06:00 |
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f1cca7d37d
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Update __init__.py
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2022-08-10 12:22:29 -06:00 |
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fd2ab2a8b9
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Update __init__.py
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2022-08-08 12:08:46 -06:00 |
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953d2c738b
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Update __init__.py
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2022-08-08 11:45:43 -06:00 |
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2227de3231
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Update __init__.py
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2022-08-07 23:00:35 -06:00 |
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2d3504ff0f
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Locate correct dynamics library directories
in Anaconda Environments
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2022-08-07 22:54:59 -06:00 |
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f966b53bd2
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Merge branch 'lammps:develop' into mliappy_unified
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2022-07-14 02:11:45 -06:00 |
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ac615059a7
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update some linewraps for 100 col limit
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2022-06-20 18:15:02 -04:00 |
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ffc5b12c5f
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correct handling data of local computes which always needs to check rows and cols
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2022-06-20 18:10:57 -04:00 |
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1aaa9ca4ae
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Added documentation for verbose option
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2022-05-24 12:02:34 +02:00 |
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b66702c285
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Added verbose class option + removed empty output lines
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2022-05-24 11:37:44 +02:00 |
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a43b24781c
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Merge branch 'develop' into mliappy_unified
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2022-05-20 11:26:54 -06:00 |
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baa48946e5
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add comment to please CodeQL
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2022-05-18 00:56:10 -04:00 |
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168d3bdd3c
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Correctly handle the case that the YAML python module is not installed
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2022-05-14 10:15:40 -04:00 |
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3045f1d3cb
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Add pickle method to base class
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2022-05-13 14:45:44 -06:00 |
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ebbace403a
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Initial commit of mliap unified work
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2022-04-15 14:22:46 -06:00 |
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8ce2ce8fd4
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remove unused import
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2022-04-09 04:02:01 -04:00 |
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8cdce34b27
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Merge branch 'develop' into dump-style-yaml
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2022-04-08 18:42:28 -04:00 |
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fc24cf15ce
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Merge pull request #3197 from akohlmey/custom-thermo-headers
add support for custom header keywords with thermo output and dump styles
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2022-04-08 17:29:35 -04:00 |
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