cmelab / flowerMD

Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
https://flowermd.readthedocs.io/en/latest/
GNU General Public License v3.0
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Add type check for forcefield parameter in `Simulation` #118

Closed chrisjonesBSU closed 7 months ago

chrisjonesBSU commented 8 months ago

This PR adds and error that is thrown if the forcefield parameter of Simulation is not a sequence of hoomd.md.force.Force objects.

codecov[bot] commented 7 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 94.40%. Comparing base (e5d3de9) to head (84f57e6). Report is 8 commits behind head on main.

:exclamation: Current head 84f57e6 differs from pull request most recent head 5df13f7. Consider uploading reports for the commit 5df13f7 to get more accurate results

Additional details and impacted files [![Impacted file tree graph](https://app.codecov.io/gh/cmelab/flowerMD/pull/118/graphs/tree.svg?width=650&height=150&src=pr&token=Nxu5waDcn3&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)](https://app.codecov.io/gh/cmelab/flowerMD/pull/118?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) ```diff @@ Coverage Diff @@ ## main #118 +/- ## ========================================== + Coverage 94.38% 94.40% +0.01% ========================================== Files 25 25 Lines 1834 1840 +6 ========================================== + Hits 1731 1737 +6 Misses 103 103 ``` | [Files](https://app.codecov.io/gh/cmelab/flowerMD/pull/118?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) | Coverage Δ | | |---|---|---| | [flowermd/base/simulation.py](https://app.codecov.io/gh/cmelab/flowerMD/pull/118?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Zmxvd2VybWQvYmFzZS9zaW11bGF0aW9uLnB5) | `91.64% <100.00%> (+0.15%)` | :arrow_up: |