chainer / chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

MIT License

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Crystal Support #396

Closed nissy-dev closed 4 years ago

nissy-dev commented 4 years ago

DONE

[x] implement MEGNet Model
[x] support Material Project Dataset
[x] refactoring converter method (each model has each converter method)
[x] migrate CGCNN Model
[x] confirm test
- [x] pass examples/test_example.sh
- [x] pass pytest -m "not (gpu or slow)" tests

The detail description is here

TODO

[ ] add test (WIP)
[ ] fix path for Material Project Dataset

codecov-io commented 4 years ago

Codecov Report

Merging #396 into experimental_mp will decrease coverage by 7.03%. The diff coverage is 57.57%.

@@                 Coverage Diff                 @@
##           experimental_mp     #396      +/-   ##
===================================================
- Coverage             91.3%   84.27%   -7.04%     
===================================================
  Files                  227      250      +23     
  Lines                10999    11951     +952     
===================================================
+ Hits                 10043    10072      +29     
- Misses                 956     1879     +923

nissy-dev commented 4 years ago

I wrote tests for CGCNN & MEGNet. Currently, all tests pass the forward test, but don't pass the backward test except test_megnet_readout.py.

Now, most of the backward test are commented out and I investigate why the backward test fails.