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bf8bde5b03
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implement numpy wrapper for setting per-atom energy. virial not yet implemented
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2021-07-22 16:59:04 -04:00 |
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324ae3181b
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python interface for per-atom data for fix external
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2021-07-22 15:27:51 -04:00 |
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f251bc544f
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support setting global virial for fix external from python
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2021-07-17 07:38:53 -04:00 |
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fa654f2270
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add support for set_vector for fix external in c-library, python and unittest
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2021-07-16 23:41:25 -04:00 |
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5912d0a1c2
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add support for setting global energy for fix external to python module
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2021-07-16 17:43:44 -04:00 |
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f3dc13c9dd
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expand library interface for fix external functionality
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2021-07-16 17:29:15 -04:00 |
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34fa0da60e
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Merge branch 'master' into package-reorganization-step1
# Conflicts:
# doc/src/Packages_details.rst
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2021-07-02 13:24:49 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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1dc25b0e10
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rename USER-OMP to OPENMP
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2021-06-29 17:48:22 -04:00 |
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9a740a4a60
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add lammps_kokos_finalize() support to various LAMMPS wrappers and document
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2021-06-27 17:07:42 -04:00 |
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067fd48b57
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Merge remote-tracking branch 'github/master' into collected-small-changes
# Conflicts:
# python/lammps/__init__.py
# python/lammps/core.py
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2021-06-04 00:28:32 -04:00 |
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232ae5e856
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Fix typo in core.py
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2021-06-01 17:36:45 -04:00 |
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20ffacaf70
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Add exception type
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2021-06-01 15:30:28 -04:00 |
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fde2295685
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add comments to suppress useless warnings from LGTM
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2021-05-31 12:01:50 -04:00 |
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2e6a0112d3
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update URLs in some more files
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2021-05-24 16:19:37 -04:00 |
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0ee7bc6e01
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Update remaining variable names after refactor
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2021-05-12 13:57:51 -04:00 |
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228711f59b
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add GPU device query functions to library interface and its wrappers
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2021-05-11 14:59:49 -04:00 |
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38eb0fa29d
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Python: add context manager implementation
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2021-05-10 18:42:27 -04:00 |
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de3a49ac4f
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silence codeql warnings
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2021-05-10 03:48:55 -04:00 |
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54b7baea7b
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more codeql recommendations
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2021-05-09 20:25:20 -04:00 |
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92fe1373a5
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fix bug
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2021-05-09 20:24:22 -04:00 |
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69a92a3e00
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apply some codeql recommendations
- remove unused imports
- avoid overlaps of variable names with keywords
- make some exception processing more explicit
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2021-05-09 19:52:31 -04:00 |
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17355f967a
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address spelling and manual processing issues
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2021-04-03 11:11:18 -04:00 |
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50b789cc36
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Merge branch 'master' into neighlist-interface-updates
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2021-04-03 10:18:28 -04:00 |
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51212e62d9
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correct/update docs and parameter names for finding neighbor lists
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2021-04-02 19:55:53 -04:00 |
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e613da98d6
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Merge pull request #2650 from akohlmey/plugin-loader
New PLUGIN package with a LAMMPS plugin loader command
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2021-04-02 15:08:44 -04:00 |
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c9652f3aa6
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update documentation for the extract_global() method of the lammps.lammps class
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2021-04-01 09:31:54 -04:00 |
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a193d9d429
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fix several issues when using extract_global() from python exposed by tests
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2021-03-25 20:34:25 -04:00 |
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b8f02d759a
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add support for extracting respa levels and timestep values
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2021-03-25 20:34:25 -04:00 |
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e0fdd2ad89
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correct lammps.extract_global() method for returned arrays which are returned as list
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2021-03-25 20:34:24 -04:00 |
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64ba2f4ee2
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Add missing checks for C++ exceptions
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2021-03-18 14:26:18 -04:00 |
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28e986c266
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add python module support for plugins
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2021-03-16 23:25:46 -04:00 |
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76ef7a9081
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safer detection and load of lammps shared library
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2021-02-27 15:50:58 -05:00 |
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742eebec2d
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support checking the size of MPI communicators and fail if LAMMPS and mpi4py have a mismatch
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2021-02-16 20:22:18 -05:00 |
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f929e57261
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avoid loading mpi4py if the LAMMPS executable has been built without MPI
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2021-02-16 14:38:03 -05:00 |
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d256614c9f
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Fix docs after PR #2592
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2021-02-15 13:19:25 -05:00 |
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fff1c0c9a7
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rename numpy.py to numpy_wrapper.py to avoid lookup conflicts with python2.7
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2021-02-09 20:56:33 -05:00 |
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b53b993c68
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recover in-place usage by defaulting to version 0 and changing it back after installation
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2021-02-09 02:12:37 -05:00 |
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7826b58f73
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add check to lammps python module to check consistent versions between module and shared library
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2021-02-09 00:38:17 -05:00 |
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0e2b528351
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add additional heuristics to prevent python unit tests from failing on MacOS
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2021-01-29 18:40:24 -05:00 |
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1cdce9233e
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identify offloading to Xeon Phi accelerator coprocessors
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2021-01-16 01:07:44 -05:00 |
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a647c236d0
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make categories contain lists instead of strings as we may have multiple supported settings
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2021-01-16 00:56:27 -05:00 |
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a644375afa
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make code python2/3 compatible
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2021-01-16 00:23:44 -05:00 |
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22bf810b63
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recover current package names. this will become simpler once #2525 is implemented
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2021-01-12 20:23:57 -05:00 |
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3d3590f02d
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add c-library interface and export to python
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2021-01-12 20:10:47 -05:00 |
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de94e28c8b
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correct path to find liblammps.dll with Windows installer package
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2020-12-17 21:48:04 -05:00 |
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511a1a5395
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Update comments mentioning lammps.py
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2020-12-17 12:13:06 -05:00 |
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33f9a29639
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Split core.py into more files
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2020-12-15 16:33:21 -05:00 |
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b390c1e3d3
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Split lammps.py into core.py and pylammps.py
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2020-12-15 16:15:16 -05:00 |
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