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cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
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Validate/pps #102

Closed chrisjonesBSU closed 1 year ago

chrisjonesBSU commented 1 year ago

This PR adds a trimmed down, and more easily tunable, oplsaa xml file that contains the information needed for PPS.

codecov[bot] commented 1 year ago

Codecov Report

Merging #102 (4e53679) into master (dbc72a9) will decrease coverage by 0.29%. The diff coverage is 68.75%.

Additional details and impacted files [![Impacted file tree graph](https://codecov.io/gh/cmelab/polybinder/pull/102/graphs/tree.svg?width=650&height=150&src=pr&token=8Z9MBA7M16&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)](https://codecov.io/gh/cmelab/polybinder/pull/102?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) ```diff @@ Coverage Diff @@ ## master #102 +/- ## ========================================== - Coverage 91.94% 91.64% -0.30% ========================================== Files 7 7 Lines 782 778 -4 ========================================== - Hits 719 713 -6 - Misses 63 65 +2 ``` | [Impacted Files](https://codecov.io/gh/cmelab/polybinder/pull/102?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) | Coverage Δ | | |---|---|---| | [polybinder/simulate.py](https://codecov.io/gh/cmelab/polybinder/pull/102/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-cG9seWJpbmRlci9zaW11bGF0ZS5weQ==) | `86.60% <57.14%> (ø)` | | | [polybinder/system.py](https://codecov.io/gh/cmelab/polybinder/pull/102/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-cG9seWJpbmRlci9zeXN0ZW0ucHk=) | `94.39% <77.77%> (-0.52%)` | :arrow_down: |