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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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