Improve trajectory handling for MD #886
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Thanks @gpetretto ! I've no specific request. This looks great. |
| @@ -618,7 +622,7 @@ def from_vasp_files( | |||
| strip_bandstructure_projections: bool = False, | |||
| strip_dos_projections: bool = False, | |||
| store_volumetric_data: Optional[Tuple[str]] = None, | |||
| store_trajectory: bool = False, | |||
| store_trajectory: Union[bool, str] = False, | |||
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Instead of mixing bool and str inputs to support a third "partial" option, I would vote change this to be an enum value or string representation of an enum value. That way the type and options are more well-defined. Even expecting a string and type hinting with a literal would work well.
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I switched to the Enum. Passing the string value is also fine. Let me know if you have other suggestions or better naming conventions.
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Looks fine to me, let me know when you are happy to have it merged.
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If it is fine, you can proceed to merge. Thanks!
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This looks great! Posted one comment, but I think this is a nice addition. |
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #886 +/- ##
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+ Coverage 78.91% 91.20% +12.29%
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Files 75 138 +63
Lines 4217 12797 +8580
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+ Hits 3328 11672 +8344
- Misses 889 1125 +236 ☔ View full report in Codecov by Sentry. |
Following what discussed in #872, I have tried to implement an additional option for
store_trajectoryand to add the temperature parsed from the OSZICAR.For the temperature, the code will attempt to parse it if
store_trajectoryis not False, but there are different ways of doing this. For example the temperature could have been stored in a different location in the model, or its parsing could have been activated by a new option. I preferred to keep it as minimal as possible and see if there are specific requests for emmet or atomate2 compatibility (@utf and @mjwen).