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Merge pull request #79 from chrisjonesBSU/main
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fix asset paths
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chrisjonesBSU authored Oct 17, 2023
2 parents 8711c69 + 54f1bf4 commit 8c94cb0
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2 changes: 1 addition & 1 deletion paper/paper.md
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Expand Up @@ -126,7 +126,7 @@ Applying these routines in sequence defines a polymer welding recipe:
3. `WeldSimulation` simulates thermal welding at this interface.
4. `Tensile` simulates a tensile test of the resultant weld to create a stress/strain curve.

In this example, four different kinds of molecular dynamics simulations are combined in sequence to enable the mechanical properties of a welded joint to be computed. By combining independent simulation steps and enabling any of them to be iterated over, a user can build more complex workflows. For example, we could specify a screening study by iterating over several weld temperatures, following each weld simulation with a sequence of tensile simulations to investigate how temperature and strain rate influence the debonding pressure of a polymer weld.
In this example, four different kinds of molecular dynamics simulations are combined in sequence to enable the mechanical properties of a welded joint to be computed. By combining independent simulation steps and enabling any of them to be iterated over, a user can build more complex workflows. For example, we could specify a screening study by iterating over several weld temperatures, following each weld simulation with a sequence of tensile simulations to investigate how temperature and strain rate influence the debonding pressure of a polymer weld.

Each of the steps in a recipe takes the molecular system and forcefield as arguments, enabling recipes that iterate over these concepts as well. For example, a user can create a recipe that generates welds of a set of polymer chemistries. Or, a user can create a recipe that measures the agreements in structural predictions for a set of forcefields.

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3 changes: 2 additions & 1 deletion setup.py
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Expand Up @@ -105,7 +105,8 @@ def run(self):
"flowermd": [
"modules/*",
"library/**",
"assets/**",
"assets/forcefields/*",
"assets/molecule_files/*",
]
},
install_requires=REQUIRED,
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