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30704d095d
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support that cmdargs is used multiple times and may be bytearrays directly
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2024-05-20 16:00:19 -04:00 |
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d45a00031b
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update a couple more pending version strings
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2024-04-17 00:41:45 -04:00 |
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1924a06466
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Merge branch 'develop' into collected-small-changes
# Conflicts:
# python/lammps/pylammps.py
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2024-04-15 17:21:38 -04:00 |
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e4a7b193aa
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whitespace
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2024-04-14 21:11:03 -04:00 |
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f6992c0d34
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doc: 3 py:meth:PyLammps.append_cmd_history()
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-04-15 09:00:24 +08:00 |
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bad5fcc9c4
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doc: 2 py:meth:PyLammps.append_cmd_history()
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-04-15 09:00:05 +08:00 |
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90c8c3c551
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doc: py:meth:PyLammps.append_cmd_history()
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-04-15 08:59:02 +08:00 |
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962219a446
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make PyLammps mass property compatible with per-atom masses.
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2024-04-14 18:27:17 -04:00 |
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18d45d1ff0
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pylammps: fix get atom.mass by atom.type
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2024-04-14 18:17:36 -04:00 |
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cc721816df
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pylammps: append_cmd_history
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2024-04-14 17:17:36 +08:00 |
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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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