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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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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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f6e9c30818
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update unit tests
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2021-07-21 00:47:10 -04:00 |
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1c4e8aba12
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add tests for per-atom values, global energy with pf/array mode
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2021-07-19 00:29:27 -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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88e363c0bb
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document and add unit tests for lammps_set_fix_external_callback()
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2021-07-16 14:51:04 -04:00 |
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