exalearn / ExaMol / 5858452302

98%

push

github

Add a starter which picks structurally-distinct molecules (#85)

* Add a stub for the KMeans starter

* feat: implement kmeans.py for kmeans starter to select molecules for … (#82)

* feat: implement kmeans.py for kmeans starter to select molecules for training and write test_kmeans.py to verify its functionality and correctness.

* style: modify kmeans.py and base.py. Add documents for KMeansStarter.

* fix: revert docs/api/examol.start.rst and docs/components/start.rst to the state from 33b01ed48

* fix: modify docs/api/examol.start.rst and docs/components/start.rst

* Compile search space into list

The starter interface requires a list and not a generator.

* Do not use a generator to test a list

* Skip testing the CLI on Mac

It's too slow

* Don't test parsl on OSX

* Only run unit tests on Linux

* Skip coveralls too

---------

Co-authored-by: Minseok Bae <119019610+mbae26@users.noreply.github.com>

19 of 19 new or added lines in 3 files covered. (100.0%)

1685 of 1718 relevant lines covered (98.08%)

0.98 hits per line