Added & unit tested store_dft_output #123
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| from flare.util import is_std_in_bound | ||
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| class OTF: | ||
| """Trains a Gaussian process force field on the fly. | ||
| """Trains a Gaussian process force field on the fly while running a | ||
| molecular dynamics simulation. | ||
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Slightly more succinct: "...on the fly during molecular dynamics."
flare/otf.py
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| @@ -61,6 +64,11 @@ class OTF: | |||
| "srun". | |||
| dft_kwargs ([type], optional): Additional DFT arguments. Defaults | |||
| to None. | |||
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Unrelated, but would it be possible to add some more information about dft_kwargs to the docstring?
| copy the file or files specified in the first element of the tuple | ||
| to a directory specified as the second element of the tuple. | ||
| Useful when DFT calculations are expensive and want to be kept | ||
| for later use. | ||
| """ |
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Is the first element of the tuple a list of strings? Or just a string? It looks like you've set it up to work with both, but it might be helpful to explicitly state that in the docstring. (You make this very clear in the constructor by giving the type as "Tuple[Union[str,List[str]],str]". Consider doing the same here, so that it shows up on RTD.)
| dest = self.store_dft_output[1] | ||
| target_files = self.store_dft_output[0] | ||
| now = datetime.now() | ||
| dt_string = now.strftime("%Y.%m.%d:%H:%M:%S:") |
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This seems like a good way of labeling the output files. We should write the labeling convention in the docstring for the "run" method.
Codecov Report
@@ Coverage Diff @@
## master #123 +/- ##
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+ Coverage 59.19% 59.29% +0.1%
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Files 31 31
Lines 4749 4761 +12
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+ Hits 2811 2823 +12
Misses 1938 1938
Continue to review full report at Codecov.
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Closes #122