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[Phase 3] Implement Intrinsic Bond Order (IBO) #3
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feature-requestRequest for a new feature or capabilityRequest for a new feature or capabilitypriority: highSignificant impact or important project workSignificant impact or important project workstaleNeeds follow-up after a long period without activityNeeds follow-up after a long period without activitystatus: needs-reviewNeeds maintainer review before implementation or mergeNeeds maintainer review before implementation or merge
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feature-requestRequest for a new feature or capabilityRequest for a new feature or capabilitypriority: highSignificant impact or important project workSignificant impact or important project workstaleNeeds follow-up after a long period without activityNeeds follow-up after a long period without activitystatus: needs-reviewNeeds maintainer review before implementation or mergeNeeds maintainer review before implementation or merge
Task: Intrinsic Bond Order Implementation
Module: 3.1 Advanced Bond Order Methods
Priority: HIGH
Description
Implement intrinsic bond order (IBO) calculation with bond polarity correction.
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tpython
from pymultiwfn import Bonding
bond = Bonding('molecule.fch')
ibo = bond.get_intrinsic_bond_order(atom_i=1, atom_j=2)