├── .gitattributes ├── .gitignore ├── .travis.yml ├── CHANGES.md ├── CONTRIBUTING.md ├── DEV.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── binder └── requirements.txt ├── check_dependencies.py ├── data ├── BCPSolution-Omega-AA-Case1.dat ├── BCPSolution-Omega-AA-Case2.dat ├── BCPSolution-Omega-AA-Case2i.dat ├── BCPSolution-Omega-AB-Case1.dat ├── BCPSolution-Omega-AB-Case2.dat ├── BCPSolution-Omega-AB-Case2i.dat ├── BCPSolution-Omega-BB-Case1.dat ├── BCPSolution-Omega-BB-Case2.dat ├── BCPSolution-Omega-BB-Case2i.dat ├── BCPSolution-Sk-AA-Case1.dat ├── BCPSolution-Sk-AA-Case2.dat ├── BCPSolution-Sk-AA-Case2i.dat ├── BCPSolution-Sk-BB-Case1.dat ├── BCPSolution-Sk-BB-Case2.dat ├── BCPSolution-Sk-BB-Case2i.dat ├── BareComposite-Gr-alpha0.25.csv ├── BareComposite-Gr-alpha0.5.csv ├── BareComposite-Gr-alpha1.0.csv ├── GraftedComposite-Gr-comb-Nmatrix10-PP.dat ├── GraftedComposite-Gr-comb-Nmatrix60-PP.dat ├── GraftedComposite-Gr-linear-Nmatrix10-PP.dat ├── GraftedComposite-Gr-linear-Nmatrix60-PP.dat ├── GraftedComposite-Omega-comb-GG.dat ├── GraftedComposite-Omega-comb-GP.dat ├── GraftedComposite-Omega-linear-GG.dat ├── GraftedComposite-Omega-linear-GP.dat ├── GraftedComposite-Omega-matrix-N10.dat ├── GraftedComposite-Omega-matrix-N20.dat ├── GraftedComposite-Omega-matrix-N40.dat ├── GraftedComposite-Omega-matrix-N60.dat ├── LinearMelt-Gr-rho0.6.csv ├── LinearMelt-Gr-rho0.8.csv ├── LinearMelt-Gr-rho1.0.csv ├── LinearMelt-Sk-rho0.6.csv ├── LinearMelt-Sk-rho0.8.csv ├── LinearMelt-Sk-rho1.0.csv ├── Omega-DiscreteKoyama-N200.csv ├── Omega-DiscreteKoyama-N50.csv ├── Omega-MD-N200.csv ├── Omega-MD-N50.csv ├── Omega-NFJC-N200.csv ├── Omega-NFJC-N50.csv ├── RingMelt-Gr-N100.csv ├── RingMelt-Gr-N2000.csv └── RingMelt-Gr-N500.csv ├── docs ├── Makefile ├── _static │ └── .gitignore ├── _templates │ └── .gitignore ├── api │ ├── pyPRISM.calculate.chi.rst │ ├── pyPRISM.calculate.pair_correlation.rst │ ├── pyPRISM.calculate.pmf.rst │ ├── pyPRISM.calculate.rst │ ├── pyPRISM.calculate.second_virial.rst │ ├── pyPRISM.calculate.solvation_potential.rst │ ├── pyPRISM.calculate.spinodal_condition.rst │ ├── pyPRISM.calculate.structure_factor.rst │ ├── pyPRISM.closure.AtomicClosure.rst │ ├── pyPRISM.closure.Closure.rst │ ├── pyPRISM.closure.HyperNettedChain.rst │ ├── pyPRISM.closure.MartynovSarkisov.rst │ ├── pyPRISM.closure.MeanSphericalApproximation.rst │ ├── pyPRISM.closure.MolecularClosure.rst │ ├── pyPRISM.closure.PercusYevick.rst │ ├── pyPRISM.closure.rst │ ├── pyPRISM.core.Density.rst │ ├── pyPRISM.core.Domain.rst │ ├── pyPRISM.core.IdentityMatrixArray.rst │ ├── pyPRISM.core.MatrixArray.rst │ ├── pyPRISM.core.PRISM.rst │ ├── pyPRISM.core.PairTable.rst │ ├── pyPRISM.core.Space.rst │ ├── pyPRISM.core.System.rst │ ├── pyPRISM.core.Table.rst │ ├── pyPRISM.core.ValueTable.rst │ ├── pyPRISM.core.rst │ ├── pyPRISM.omega.DiscreteKoyama.rst │ ├── pyPRISM.omega.FreelyJointedChain.rst │ ├── pyPRISM.omega.FromArray.rst │ ├── pyPRISM.omega.FromFile.rst │ ├── pyPRISM.omega.Gaussian.rst │ ├── pyPRISM.omega.GaussianRing.rst │ ├── pyPRISM.omega.NoIntra.rst │ ├── pyPRISM.omega.NonOverlappingFreelyJointedChain.rst │ ├── pyPRISM.omega.Omega.rst │ ├── pyPRISM.omega.SingleSite.rst │ ├── pyPRISM.omega.rst │ ├── pyPRISM.potential.Exponential.rst │ ├── pyPRISM.potential.HardCoreLennardJones.rst │ ├── pyPRISM.potential.HardSphere.rst │ ├── pyPRISM.potential.LennardJones.rst │ ├── pyPRISM.potential.Potential.rst │ ├── pyPRISM.potential.WeeksChandlerAndersen.rst │ ├── pyPRISM.potential.rst │ ├── pyPRISM.rst │ ├── pyPRISM.trajectory.Debyer.rst │ ├── pyPRISM.trajectory.rst │ ├── pyPRISM.util.UnitConverter.rst │ └── pyPRISM.util.rst ├── conf.py ├── contact.rst ├── contribute.rst ├── convergence.rst ├── faq.rst ├── index.rst ├── install │ ├── dependencies.rst │ ├── documentation.rst │ ├── install.rst │ ├── manual.cli.rst │ ├── noninstall.rst │ ├── quick.cli.rst │ ├── trouble.rst │ ├── usage.rst │ └── verify.rst ├── legal.rst ├── make.bat ├── publications.rst ├── quickstart.rst ├── scprism.rst └── tutorial ├── env ├── add_pyprism.sh ├── py2.yml ├── py2_dev.yml ├── py3.yml └── py3_dev.yml ├── environment.yml ├── img ├── pyPRISM ├── __init__.py ├── calculate │ ├── __init__.py │ ├── chi.py │ ├── pair_correlation.py │ ├── pmf.py │ ├── second_virial.py │ ├── solvation_potential.py │ ├── spinodal_condition.py │ └── structure_factor.py ├── closure │ ├── AtomicClosure.py │ ├── Closure.py │ ├── HyperNettedChain.py │ ├── MartynovSarkisov.py │ ├── MeanSphericalApproximation.py │ ├── MolecularClosure.py │ ├── PercusYevick.py │ ├── ReferenceMolecularPercusYevick.py │ └── __init__.py ├── core │ ├── Density.py │ ├── Diameter.py │ ├── Domain.py │ ├── IdentityMatrixArray.py │ ├── MatrixArray.py │ ├── PRISM.py │ ├── PairTable.py │ ├── Space.py │ ├── System.py │ ├── Table.py │ ├── ValueTable.py │ └── __init__.py ├── omega │ ├── DiscreteKoyama.py │ ├── FreelyJointedChain.py │ ├── FromArray.py │ ├── FromFile.py │ ├── Gaussian.py │ ├── GaussianRing.py │ ├── InterMolecular.py │ ├── NoIntra.py │ ├── NonOverlappingFreelyJointedChain.py │ ├── Omega.py │ ├── SingleSite.py │ └── __init__.py ├── potential │ ├── Exponential.py │ ├── HardCoreLennardJones.py │ ├── HardSphere.py │ ├── LennardJones.py │ ├── Potential.py │ ├── WeeksChandlerAndersen.py │ └── __init__.py ├── test │ ├── CalcPRISM_test.py │ ├── Debyer_test.py │ ├── Density_test.py │ ├── Diameter_test.py │ ├── Domain_test.py │ ├── Exponential_test.py │ ├── FreelyJointedChain_test.py │ ├── FromArray_test.py │ ├── FromFile_test.py │ ├── GaussianRing_test.py │ ├── Gaussian_test.py │ ├── HardCoreLennardJones_test.py │ ├── HardSphere_test.py │ ├── HyperNettedChain_test.py │ ├── LennardJones_test.py │ ├── MartynovSarkisov_test.py │ ├── MatrixArray_test.py │ ├── MeanSphericalApproximation_test.py │ ├── NoIntra_test.py │ ├── PRISM_test.py │ ├── PairTable_test.py │ ├── PercusYevick_test.py │ ├── SingleSite_test.py │ ├── System_test.py │ ├── ValueTable_test.py │ ├── WeeksChandlerAndersen_test.py │ ├── __init__.py │ └── data │ │ ├── Omega-Test-1Rod.dat │ │ └── Omega-Test-2Rod.dat ├── trajectory │ ├── Debyer.c │ ├── Debyer.pyx │ └── __init__.py ├── util │ ├── UnitConverter.py │ └── __init__.py └── version.py ├── requirements.txt ├── setup.py ├── tutorial ├── NB0.Introduction.ipynb ├── NB1.PythonBasics.ipynb ├── NB2.Theory.General.ipynb ├── NB3.Theory.PRISM.ipynb ├── NB4.pyPRISM.Overview.ipynb ├── NB5.CaseStudies.PolymerMelts.ipynb ├── NB6.CaseStudies.Nanocomposites.ipynb ├── NB7.CaseStudies.Copolymers.ipynb ├── NB8.pyPRISM.Internals.ipynb ├── NB9.pyPRISM.Advanced.ipynb ├── img │ ├── GitHub.svg │ ├── GitHubIssues.svg │ ├── MatrixArray.svg │ ├── NIST_white.png │ ├── PRISM_overview.svg │ ├── TOC.svg │ ├── anaconda_cloud.svg │ ├── bare_composite_schematic.png │ ├── copolymer_solution_schematic1.png │ ├── copolymer_solution_schematic2.png │ ├── grafted_composite_schematic.png │ ├── grafted_composite_schematic_600x.png │ ├── import_check_bokeh.png │ 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