Feat/parameterizer interface #22
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orionarcher
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May 1, 2023
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| def UNEXPECTED_TOPOLOGY_TYPE(parametizer_type, actual, expected): | ||
| return f"{parametizer_type.name} requires topology of type {expected} but got type {actual}" |
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Really nice messaging approach!
| INTERCHANGE_PARAMETERIZER: dict[str,list[str]] = { | ||
| "sage": ["openff_unconstrained-2.0.0.offxml"] | ||
| } | ||
| DEFAULT_PARAMETERIZER: dict[str,list[str]] = OPENMM_PARAMETERIZER |
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Let's make the default Interchange
| from typing import List, Optional, Dict | ||
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| class TestParameterizer(unittest.TestCase): |
| }, | ||
| { | ||
| "smile":"[Cl-]", | ||
| "force_field": "amoeba", |
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What's the behavior if no force_field is specified?
It'd be great to have an option to specify a default FF for all mol_specs
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| If custom force field files are being used with a non-OpenMM parameterizer. | ||
| If no custom force field files are provided when using custom force fields. |
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How are we currently supporting arbitrary .xml files that aren't in the interchange, openmm, or openff lists?
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creating a new pull request bc my fork got messed up so this was easier to do. Still have some final cleanup to do but the functionality is all there.