add unwrap support for lammps dump#339
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wanghan-iapcm merged 6 commits intodeepmodeling:develfrom Aug 17, 2022
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@@ Coverage Diff @@
## master #339 +/- ##
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+ Coverage 82.15% 82.18% +0.02%
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Files 66 66
Lines 5784 5793 +9
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+ Hits 4752 4761 +9
Misses 1032 1032
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zezhong-zhang
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njzjz
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Aug 11, 2022
njzjz
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Aug 14, 2022
dpdata/lammps/dump.py
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| sys.path.append(lib_path) | ||
| import lmp | ||
| import warnings | ||
| warnings.simplefilter('once', UserWarning) |
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You can define a class derivated from UserWarning, i.e.
class SomeWarning(UserWarning):
passand throw warnings with that class
warnings.warn('some warning', category=SomeWarning)
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Issue:
When use "xu yu zu" in lammps dump, user usually would expect to have unwrap coordinates but currently all the data will be wrapped at the cell box with
This will affect the displacement analysis, i.e. Debye-Waller factor calculation.
Solution:
Make unwrap lammps coordinates flag dependent.