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a4ffffad33
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update some version strings for library and python APIs
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2021-07-26 23:10:24 -04:00 |
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458253b452
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add python interface with optional numpy support for lammps_gather_bonds()
unit tests are included
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2021-07-26 22:40:21 -04:00 |
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fd3be6176d
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remove dead code
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2021-07-23 08:36:23 -04:00 |
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ff7f2e78a1
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Merge branch 'master' into fix-external-python-support
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2021-07-22 23:09:54 -04:00 |
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c8cc5ecb9f
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implement setting per-atom virial from numpy array (thanks to stackoverflow)
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2021-07-22 22:50:05 -04:00 |
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a078d1ba53
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check energy and virial per atom arrays for correct size
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2021-07-22 22:49:16 -04:00 |
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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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6d292b1bf2
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small tweaks
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2021-07-16 14:51:27 -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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88c8d1a3c6
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rename "minimal" preset to "basic"
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2021-06-30 20:39:17 -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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eda2cd965e
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rename MLIAP package to ML-IAP
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2021-06-29 10:44:32 -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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a1194e89d5
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Remove unused sys.path
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2021-06-02 13:17:08 -04:00 |
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249a2a6783
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Sync copies of pizza
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2021-06-02 13:09:52 -04:00 |
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3f1bbf7c71
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Add support for building wheels with pip
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2021-06-02 11:46:48 -04:00 |
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41d289e2b0
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Keep Python 2 code path
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2021-06-02 11:18:00 -04:00 |
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5fe890679c
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Remove pypar and non-functional commented code
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2021-06-02 11:07:18 -04:00 |
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0aaad39233
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Remove MPI comments in gui.py
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2021-06-01 18:10:47 -04:00 |
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400b55e6d5
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Remove mentions of Pypar
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2021-06-01 17:51:06 -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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6c86abc3b3
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Use default matplotlib engine and use pause for animation
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2021-06-01 16:59:00 -04:00 |
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313389c0ad
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Correct title in gnuplot graph
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2021-06-01 16:57:37 -04:00 |
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62675e6e2b
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Minor fixes in pizza tools
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2021-06-01 16:57:19 -04:00 |
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0d0c0ab136
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Move import to get_ctypes_int() function
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2021-06-01 15:31:00 -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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63ecb77303
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fix some more URLs
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2021-05-24 15:38:27 -04:00 |
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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -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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ecc9658cca
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Add context manager code to PyLammps
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2021-05-10 19:19:26 -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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feb0a49f2f
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Python: Make NeighList a subclass of object
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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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c1891dca82
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explicitly set vstring to None in case of exceptions
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2021-05-09 05:58:20 -04:00 |
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51200de45d
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Use correct shape for 1d numpy arrays
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2021-05-07 12:51:49 -04:00 |
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bddc6d5820
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make installation procedure consistent with install.py
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2021-04-13 09:58:19 -04:00 |
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c324d754a0
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when installing the LAMMPS python package create a valid version id
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2021-04-12 10:51:44 -04:00 |
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