search

PhasesResearchLab / pySIPFENN

Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.
https://pysipfenn.org
Other
20 stars 3 forks source link

[ENH] Small addition of a function to save descriptors as a numpy array from the `Calculator` API #15

Closed ricardonpa closed 8 months ago

amkrajewski commented 8 months ago

Hi @rdamaral ! Thanks for the PR. Could you add at least a runtime test to our suite? Ideally, make it bidirectional.

amkrajewski commented 8 months ago

You can refer to https://github.com/PhasesResearchLab/pySIPFENN/blob/main/pysipfenn/tests/test_pysipfenn.py#L288 :)

codecov[bot] commented 8 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 94.84%. Comparing base (db97b94) to head (74a31dd).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #15 +/- ## ========================================== + Coverage 94.79% 94.84% +0.05% ========================================== Files 17 17 Lines 1977 1999 +22 ========================================== + Hits 1874 1896 +22 Misses 103 103 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

amkrajewski commented 8 months ago

@rdamaral Almost there! We need to test the default destination persistence, too. Have a look at uncovered lines on Codecov report above :)