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Running example python scripts gives TypeError

Status: Open.

#47 In pnnl/isicle;

· rodvrees opened on Feb 27, 2025

Problems running isicle under windows 11

Status: Open.

#38 In pnnl/isicle;

· steto123 opened on May 21, 2024

Add spin multiplicity method to geometry classes

Status: Open.

#32 In pnnl/isicle;

· smcolby opened on Apr 15, 2024

not ccs calculations

Status: Open.

#30 In pnnl/isicle;

· samuelcajahuaringa opened on Apr 12, 2024

No adduct generation

Status: Open.

#29 In pnnl/isicle;

· samuelcajahuaringa opened on Mar 9, 2024

TINKER changes

Status: Open.

#25 In pnnl/isicle;

· jessbade opened on Feb 7, 2024

Make Boltzmann weighting inputs explicit

Status: Open.

#23 In pnnl/isicle;

· jessbade opened on Dec 8, 2023

Import only rdkit.Chem (not rdkit.AllChem) and relevant submodules

Status: Open.

#22 In pnnl/isicle;

· smcolby opened on Dec 1, 2023

Ensure third-party tool environment variable management

Status: Open.

#21 In pnnl/isicle;

· smcolby opened on Dec 1, 2023

Mirror flags:kwargs paradigm for each respective tool

Status: Open.

#20 In pnnl/isicle;

· smcolby opened on Dec 1, 2023

XTBWrapper does not have attribute .xyz

bugSomething isn't workingSomething isn't working

Status: Open.

#14 In pnnl/isicle;

· jessbade opened on Sep 12, 2023

Restrict shielding calculations to specified atoms

bugSomething isn't workingSomething isn't working

Status: Open.

#11 In pnnl/isicle;

· smcolby opened on Aug 9, 2023