HouGroup / mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
https://mdgo.readthedocs.io/
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[WIP] Add secondary directory structure; add tests for conductivity #20

Closed htz1992213 closed 1 year ago

htz1992213 commented 2 years ago

Summary

Add secondary directory structure; add tests for conductivity

TODO (if any)

Checklist

Work-in-progress pull requests are encouraged. Please put [WIP] in the pull request title.

Before a pull request can be merged, the following items must be checked:

htz1992213 commented 1 year ago

Most of the targets have been achieved. Use separate PR to complement tests.