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Installation
Command Line Interface
CLI Cookbook
Tutorials
Tutorial 0 - Python quickstart guide
Tutorial 1 - Basic concepts: using AtomsCollection objects
Tutorial 2 - Generators, Properties and Calculators
Tutorial 3 - AtomSelection and transforms
Tutorial 4 - Clustering analysis
Tutorial 5 - NMR Properties: using Soprano for working with .magres files
Tutorial 5a - NMR Spin Systems: Using Soprano to generate NMR spin systems and interface with simulation software
Tutorial 6 - Soprano for defect calculations
Tutorial 7 - Command-line interface
SIMPSON Tensor Conventions
Interactive NMR Explorer
Job Submitter
API reference
soprano
soprano.analyse
soprano.analyse.phylogen
soprano.calculate
soprano.calculate.gulp
soprano.calculate.nmr
soprano.calculate.powder
soprano.calculate.xrd
soprano.collection
soprano.collection.collection
soprano.collection.generate
soprano.data
soprano.data.nmr
soprano.data.vdw
soprano.hpc
soprano.hpc.submitter
soprano.measure
soprano.nmr
soprano.nmr.coupling
soprano.nmr.site
soprano.nmr.spin_system
soprano.nmr.tensor
soprano.nmr.utils
soprano.optional
soprano.properties
soprano.properties.atomsproperty
soprano.properties.basic
soprano.properties.castep
soprano.properties.labeling
soprano.properties.linkage
soprano.properties.map
soprano.properties.nmr
soprano.properties.order
soprano.properties.symmetry
soprano.properties.transform
soprano.rnd
soprano.scripts
soprano.scripts.cli
soprano.scripts.cli_utils
soprano.scripts.dipolar
soprano.scripts.extract_nmr
soprano.scripts.molecules
soprano.scripts.msaverage
soprano.scripts.nmr
soprano.scripts.nmr_plot
soprano.scripts.phylogen
soprano.scripts.spinsys
soprano.scripts.vasp2cell
soprano.scripts.view
soprano.selection
soprano.utils
Citing Soprano
Changelog
References
.rst
.pdf
soprano.scripts.msaverage
soprano.scripts.msaverage
#
A script to compute averages of NMR tensors over CH3 and NH3 groups
