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db1598fb08
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pylammps: fix get atom.mass by atom.type
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2024-04-14 17:02:23 +08:00 |
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2dd9560439
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add notes to python versions of lammps_extract_fix() that for global data one can only retrieve scalars
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2024-03-19 22:39:05 -04:00 |
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1eeb7ab19e
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update version tags for feature release
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2024-02-07 05:03:20 -05:00 |
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c7a3571974
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add library interface to Variable::internal_set()
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2024-01-24 03:59:29 -05:00 |
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beea2a6ee1
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Merge branch 'develop' into collected-small-fixes
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2023-11-10 10:57:08 -05:00 |
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eff65ad3f3
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bugfix: correctly build argv when using Python interface
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2023-11-09 20:29:14 -07:00 |
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5f2f120b4b
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improve help and error messages
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2023-10-24 10:39:49 -04:00 |
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88644306cd
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add sanity check on path to LAMMPS python package folder
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2023-10-24 10:39:30 -04:00 |
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949f93b588
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clarify the documentation for the extract_atom numpy wrapper
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2023-08-23 20:02:23 -04:00 |
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9999f775cc
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address CodeQL issue
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2023-08-23 03:03:19 -04:00 |
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2af8842877
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whitespace
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2023-08-18 06:40:51 -04:00 |
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cdbbe33933
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Made check incase PyTorch didn't define the device
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2023-08-14 09:36:56 +02:00 |
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d23cebf9f1
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must copy wheel to olddir when -w flag is not given
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2023-07-03 09:53:59 -04:00 |
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70823cac50
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remove dead code
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2023-06-17 23:30:36 -04:00 |
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64508e08aa
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pylammps: use library API to return available groups
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2023-06-12 22:49:40 -06:00 |
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d7ecf41ff6
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pylammps: use library API for variable access
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2023-06-12 22:49:40 -06:00 |
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2f7c3bf959
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pylammps: reduce dependency to info command output
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2023-06-12 22:49:34 -06:00 |
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bc87c69d60
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Merge branch 'python_and_library_fixes' of github.com:rbberger/lammps into python_and_library_fixes
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2023-06-11 17:48:26 -06:00 |
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62b388b48f
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consolidate LAMMPS data type constants and enums and use the same names
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2023-06-10 19:23:11 -04:00 |
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acaa2b7f9b
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pylammps: update email
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2023-06-10 11:35:36 -06:00 |
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0e7d91b611
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add missing documentation
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2023-06-10 07:45:52 -06:00 |
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235e98ee6a
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pylammps: only capture all thermo if PYTHON package is enabled
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2023-06-09 17:40:06 -06:00 |
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fe45b766c3
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pylammps: make use of lammps_last_thermo
this now avoids parsing LAMMPS output to extract thermo data, but instead uses
the new lammps_last_thermo library function
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2023-06-09 17:40:06 -06:00 |
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81854cd03e
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change type keyword to return a pointer to static location for better portability
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2023-06-08 14:55:45 -04:00 |
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b093f1aac1
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move versionadded tags to the top, replace some missed TBD with version info
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2023-06-08 13:11:19 -04:00 |
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3f6032e80d
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add python module interface to lammps_last_thermo, small consistency fixes
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2023-06-08 13:05:37 -04:00 |
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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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