psiresp
v0.4.0
Contents:
Installation
Usage
Examples
RESP
Molecules
Charge constraints
Using PsiRESP on HPC
Contributing
API
Important classes
Pre-configured classes API
Options for customizing RESP
Base and utility classes
psiresp.base.Model
psiresp.moleculebase.BaseMolecule
psiresp.charge.MoleculeChargeConstraints
psiresp.constraint.ESPSurfaceConstraintMatrix
psiresp.constraint.SparseGlobalConstraintMatrix
psiresp.qcutils.QCWaveFunction
References
psiresp
»
API
»
psiresp.base.Model
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psiresp.base.Model
pydantic
model
psiresp.base.
Model
[source]
Base class that all classes should subclass.
get_hash
(
)
[source]
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v: v0.4.0
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