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
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[add] modelExporters #8

Closed amkrajewski closed 11 months ago

amkrajewski commented 11 months ago
amkrajewski commented 11 months ago

TODO:

codecov[bot] commented 11 months ago

Codecov Report

Attention: 3 lines in your changes are missing coverage. Please review.

Comparison is base (45202a4) 92.20% compared to head (1cc47f2) 93.22%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #8 +/- ## ========================================== + Coverage 92.20% 93.22% +1.01% ========================================== Files 12 14 +2 Lines 1181 1402 +221 ========================================== + Hits 1089 1307 +218 - Misses 92 95 +3 ``` | [Files](https://app.codecov.io/gh/PhasesResearchLab/pySIPFENN/pull/8?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PhasesResearchLab) | Coverage Δ | | |---|---|---| | [pysipfenn/\_\_init\_\_.py](https://app.codecov.io/gh/PhasesResearchLab/pySIPFENN/pull/8?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PhasesResearchLab#diff-cHlzaXBmZW5uL19faW5pdF9fLnB5) | `100.00% <100.00%> (ø)` | | | [pysipfenn/core/pysipfenn.py](https://app.codecov.io/gh/PhasesResearchLab/pySIPFENN/pull/8?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PhasesResearchLab#diff-cHlzaXBmZW5uL2NvcmUvcHlzaXBmZW5uLnB5) | `83.58% <100.00%> (+0.51%)` | :arrow_up: | | [pysipfenn/tests/test\_ModelExporters.py](https://app.codecov.io/gh/PhasesResearchLab/pySIPFENN/pull/8?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PhasesResearchLab#diff-cHlzaXBmZW5uL3Rlc3RzL3Rlc3RfTW9kZWxFeHBvcnRlcnMucHk=) | `100.00% <100.00%> (ø)` | | | [pysipfenn/tests/test\_pysipfenn.py](https://app.codecov.io/gh/PhasesResearchLab/pySIPFENN/pull/8?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PhasesResearchLab#diff-cHlzaXBmZW5uL3Rlc3RzL3Rlc3RfcHlzaXBmZW5uLnB5) | `95.41% <100.00%> (ø)` | | | [pysipfenn/core/modelExporters.py](https://app.codecov.io/gh/PhasesResearchLab/pySIPFENN/pull/8?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PhasesResearchLab#diff-cHlzaXBmZW5uL2NvcmUvbW9kZWxFeHBvcnRlcnMucHk=) | `97.85% <97.85%> (ø)` | |

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amkrajewski commented 11 months ago

So if the calculator is empty it is not an error?

Based on the current PR state, it does raise an AssertionError with the message 'No models loaded in calculator. Nothing to export.'

I will add tests to verify these errors occur as intended.

amkrajewski commented 11 months ago

I added the aforementioned tests and documentation page on why-and-how to use Exporters.