choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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fix issue with logic, add debug statements #1163

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

Description

There was a bug in the logic where if we saved a file with a .gz extension, we would save the file compressed, then overwrite the file with an uncompressed version.

Motivation and context

Since this commit: 1145a7405f4beb0de10ab80aa80f6e01aa1a8794 we have not actually been compressing our xml files.

Resolves #1157

How has this been tested?

Tested locally. I could be convinced to write a test, but with the refactoring coming up, I think will prefer to use a different method for this.

Change log

Resolves #1157 objects serialized with utils.data.serialize now will be compressed with bzip2 or gzip depending on file name (.gz and .bz2, respectively)
codecov[bot] commented 1 year ago

Codecov Report

Merging #1163 (9f1c7ae) into main (2ff6ecc) will decrease coverage by 0.02%. The diff coverage is 87.50%.