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f9edd3a539
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Merge pull request #3664 from hoba87/develop
simplify execution of mliap pytorch example
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2023-03-28 18:05:22 -04:00 |
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ab48b834f7
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refactor python module wheel building and installation to be less prone to race conditions
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2023-03-24 17:43:52 -04:00 |
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d3a23817f1
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disable purging old wheel files
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2023-03-16 17:25:11 -04:00 |
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4a66389bf1
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purge build folder from within install.py script
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2023-03-16 16:39:34 -04:00 |
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fa9062a87e
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make Force::special_lj and Force::special_coul accessible through the library interface
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2023-03-15 18:39:32 -04:00 |
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88760170bf
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python-mliap: consider abi flags for python lib
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2023-02-28 10:34:36 +01:00 |
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370c701f89
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whitespace
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2023-01-29 13:42:36 -05:00 |
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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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30f459da92
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Merge pull request #3606 from bathmatt/kokkos-mliap-unified
Add MLIAP-KOKKOS version of the Unified model/descriptor
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2023-01-26 13:57:42 -05:00 |
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07566abc8f
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Replacing arbitrary LAMMPS version with TBD in numpy_wrapper.py
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2023-01-26 16:50:05 +02:00 |
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14e9bb0033
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Replacing arbitrary LAMMPS version with TBD in core.py
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2023-01-26 16:48:49 +02:00 |
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fae750391d
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Update core.py
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2023-01-25 19:53:41 +02:00 |
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d5121bf2ee
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Update numpy_wrapper.py
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2023-01-25 19:50:31 +02:00 |
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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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0e1e8161ef
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Developed MLIAP-KOKKOS version of the Unified model/descriptor
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2023-01-23 18:01:26 +01:00 |
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a7ba11fee9
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mliappy fixes for kokkos support
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2023-01-06 22:18:49 -05:00 |
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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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146fb30d9d
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fix up a non-standard location
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2022-10-20 20:51:19 -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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60c12540db
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Merge branch 'develop' into fix-cmake-python-install
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2022-10-07 17:04:29 -04:00 |
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bc6e42a610
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add more extensive whitespace checking for fortran and unittests
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2022-10-04 04:11:39 -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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ea8f08c295
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update "make install" for cmake to correctly install LAMMPS python module.
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2022-09-22 22:44:45 -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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eebe07ae73
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replace with symbolic links
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2022-08-20 20:12:49 -04:00 |
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d0a37644b7
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remove redundant copies of pizza.py files
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2022-08-20 20:12:31 -04:00 |
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