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e81b86e114
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clarify the documentation for the extract_atom numpy wrapper
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2023-08-23 20:02:51 -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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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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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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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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ffc5b12c5f
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correct handling data of local computes which always needs to check rows and cols
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2022-06-20 18:10:57 -04:00 |
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2627e404b0
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Add csforce field to numpy_wrapper detection
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2022-02-03 15:14:22 -05:00 |
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f5f49078ee
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Add more atom fields in numpy_wrapper and correct csforce size
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2021-09-10 15:40:49 -04:00 |
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7bb863a46c
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Return None in case of null pointer
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2021-09-10 14:55:17 -04:00 |
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e10d89d8c4
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Add omega field to numpy_wrapper detection
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2021-09-10 14:55:17 -04:00 |
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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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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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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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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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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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85a5698c1b
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add find method to neighbor list wrapper classes
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2021-04-02 21:41:08 -04:00 |
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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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