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Add oplsaa and trappe XML (#252)
* add oplsaa and trappe XML * make it so the at the load_ff get the oplsaa and trappe xml in this repo * fix unit test
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reproducibility_project/src/utils/forcefields.py

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@@ -17,7 +17,13 @@ def load_ff(
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name : str, default=None, optional
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Forcefield name to load.
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"""
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from reproducibility_project.src import xmls
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if name in ["oplsaa", "trappe-ua"]:
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ff_path = (
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str(os.path.dirname(os.path.abspath(xmls.__file__)))
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+ f"/{name}.xml"
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)
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return foyer.Forcefield(name=name)
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elif name == "spce":
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from reproducibility_project.src import xmls

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