nfit 0.89.12__tar.gz

nfit-0.89.12/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2026 Paul M. Neves
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

nfit-0.89.12/PKG-INFO

@@ -0,0 +1,288 @@
+Metadata-Version: 2.4
+Name: nfit
+Version: 0.89.12
+Summary: Reduced magnetic-scattering analysis for nearly magnetic metals
+Author-email: "Paul M. Neves" <pneves1@jhu.edu>
+License-Expression: MIT
+Project-URL: Homepage, https://github.com/pmneves7/nfit
+Project-URL: Repository, https://github.com/pmneves7/nfit
+Project-URL: Documentation, https://nfit.readthedocs.io/
+Project-URL: Issues, https://github.com/pmneves7/nfit/issues
+Keywords: inelastic neutron scattering,magnetic susceptibility,spin fluctuations,condensed matter physics
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Programming Language :: Python :: 3.14
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.12
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: packaging>=25
+Requires-Dist: certifi>=2026.7.22
+Requires-Dist: numpy>=2.5
+Requires-Dist: scipy>=1.18
+Requires-Dist: matplotlib>=3.11.1
+Requires-Dist: colorcet>=3.1
+Requires-Dist: cmcrameri>=1.10
+Requires-Dist: cmocean>=4.0.3
+Requires-Dist: palettable>=3.3.3
+Requires-Dist: h5py>=3.16
+Requires-Dist: pyside6>=6.11.2
+Requires-Dist: emcee>=3.1
+Requires-Dist: gemmi>=0.6
+Requires-Dist: ase>=3.23
+Requires-Dist: seekpath>=2.2
+Requires-Dist: threadpoolctl>=3.1
+Requires-Dist: pyvista>=0.48.4
+Requires-Dist: pyvistaqt>=0.13.1
+Requires-Dist: imageio>=2.31
+Requires-Dist: imageio-ffmpeg>=0.4
+Provides-Extra: distribution
+Requires-Dist: pyinstaller<7,>=6.22; extra == "distribution"
+Provides-Extra: dev
+Requires-Dist: build>=1; extra == "dev"
+Requires-Dist: pytest>=7; extra == "dev"
+Requires-Dist: pytest-cov>=5; extra == "dev"
+Requires-Dist: ruff>=0.12; extra == "dev"
+Requires-Dist: twine>=5; extra == "dev"
+Requires-Dist: numba>=0.67; extra == "dev"
+Requires-Dist: periodictable>=1.7; extra == "dev"
+Provides-Extra: accel
+Requires-Dist: numba>=0.67; extra == "accel"
+Provides-Extra: gpu
+Requires-Dist: cupy>=12; extra == "gpu"
+Provides-Extra: docs
+Requires-Dist: sphinx<10,>=9.1; extra == "docs"
+Requires-Dist: myst-parser<6,>=5.1; extra == "docs"
+Requires-Dist: sphinx-copybutton>=0.5; extra == "docs"
+Requires-Dist: furo>=2025.12.19; extra == "docs"
+Dynamic: license-file
+
+# nfit
+
+<picture>
+  <source media="(prefers-color-scheme: dark)" srcset="docs/_static/nfit-logo-dark.svg">
+  <source media="(prefers-color-scheme: light)" srcset="docs/_static/nfit-logo.svg">
+  <img src="docs/_static/nfit-logo.svg" alt="nfit logo" width="240">
+</picture>
+
+> **Experimental beta software:** nfit is under active development and may
+> contain incomplete or incorrect behavior. Validate scientific results independently.
+> Paul M. Neves developed nfit with assistance from AI coding tools.
+
+`nfit` analyzes magnetic neutron-scattering and related bulk measurements.
+It works with physical coordinates such as `H`, `K`, `L`, `|Q|`, and energy
+transfer, independently of the originating instrument or file layout.
+
+## Install nfit
+
+Download the current application from [GitHub Releases](https://github.com/pmneves7/nfit/releases/latest),
+then follow the [macOS, Windows, or Linux installation instructions](docs/desktop_installers.md).
+The same guide covers system requirements, updates, and uninstalling nfit.
+
+On macOS, a [local app launcher](docs/getting_started.md#macos-local-app-launcher)
+provides double-click startup and a Dock icon using your existing environment.
+
+The package provides:
+
+- native MDHisto, single-crystal and direct-powder MDEvent, and compatible
+  direct-geometry spectrometer workflows, with project-owned composite
+  materialization and scaled powder or aligned-histogram background subtraction;
+- NIST NCNR MACS NeXus import with separate energy-analyzed SPEC and
+  energy-integrated DIFF streams, DAVE-compatible analyzer-energy recovery,
+  monitor normalization, detector masks, and viewer-ready
+  batch composites that can join existing compatible collections, with promoted
+  crystal orientation;
+- powder-cut, MPMS magnetization, PPMS heat-capacity, and tabular imports;
+- masking, coverage- and sample-aware symmetry/rebinning with per-axis
+  Discrete, Step, Bins, Edges, or tolerance-clustered modes, editable
+  fractional/discrete point assignment, expandable bin-grid information,
+  multiple named fit or visualization binnings per dataset and composite,
+  unified timed, cancellable dataset- and point-level rebin progress with stage-resolved
+  native MDEvent reduction,
+  momentum-coordinate matrices, automatic
+  zero-aligned uniform grids specified by bin centers, composites, backgrounds
+  with automatic grid matching for unrebinned neutron references, and
+  non-destructive analyses, including live hierarchical composites and editable
+  source-linked histogram sums, differences, or comparison clones with
+  independent raw-data binning, plus lazy navigation for run-heavy projects;
+- metadata dimensions for temperature or other sample conditions, accumulated with physical coordinates in the central N-dimensional rebinner,
+  with selectable channels, nominal coordinates, display and integration axes,
+  exact tiled slices, visible zero-valued background references, temperature-aware
+  fitting, and per-axis discrete or fractional rebinning;
+- source reload actions for individual datasets and complete dataset collections,
+  with automatic refresh of dependent composites and open viewers;
+- folder-level enable controls for masks and backgrounds, plus a shared scale
+  editor for all backgrounds in a folder;
+- paired neutron cross-section and dynamical-susceptibility channels for datasets
+  and composites, with temperature-coordinate conversion for temperature series;
+- local, MMP, generalized-paramagnon/damped-mode, conserved-ferromagnetic,
+  relaxational or inertial Heisenberg-RPA, and coupled-susceptibility models
+  for inelastic, quasistatic elastic, and optional bulk-response comparisons,
+  with a tabbed crystal/exchange workflow and explicit powder and
+  self-consistency convergence controls;
+- a linked bare Lindhard response with complex multiband susceptibility,
+  Cartesian spin and neutron projections, fixed-filling support, automatic
+  formula-unit and represented-magnetic-center normalization, per-orbital
+  tabulated, custom, or coherent effective magnetic form factors, workflow-focused
+  controls, fitting, model-owned plots, and editable scripts;
+- modular scalar Stoner, user-matrix, and local multiorbital Hubbard--Hund
+  RPA interaction dressings with eV input, canonical meV vertices, shared
+  electronic-response dependencies, pole diagnostics, fitting, and reports;
+- production electronic-response controls with bounded transition batches,
+  fit-shared response caches, reusable parameter-resolved momentum
+  Hamiltonians, factorized orbital-pair responses, resource-aware
+  independent-Q scheduling, workload-gated fused CPU and end-to-end optional
+  GPU contractions, model-digest-aware eigensystem and bare-response reuse,
+  exact commensurate-Q permutation,
+  digest-bearing tolerance-certified periodic Q interpolation with nonlinear
+  RPA revalidation and reusable fit geometry, certified little-group
+  reduction, observable-specific automatic DOS certificates and dataset-domain
+  complete TB--Lindhard--RPA mesh certificates,
+  backend-equivalence probes, separate
+  mesh/broadening convergence plots, and scheduler-neutral response chunks
+  with editable Slurm launchers;
+- CIF/manual crystal geometry and arbitrary manual or Wannier90 tight-binding
+  models with explicit local orbital frames, site-point-group harmonic
+  subspaces, symmetry-allowed onsite terms, selectable orbital-explicit
+  Slater--Koster or general-matrix hopping candidates, lazy primitive-cell
+  resolution, Hinuma/HPKOT and Setyawan--Curtarolo paths, eV/meV conversion,
+  bands, orbital projections, Gaussian and linear-tetrahedron density of
+  states, Fermi surfaces, bounded CPU and optional
+  GPU eigensystem backends, certified total-DOS symmetry reduction,
+  implicit/collinear/spinor bases,
+  manifold-resolved onsite spin-orbit coupling, Hamiltonian and orbital-block
+  matrix inspection, shared 3D model-geometry inspection, and
+  primitive-cell first-Brillouin-zone views; atoms, orbitals, and bonds in the
+  model-geometry viewer are clickable and identified in its side panel, while
+  all electronic viewers use a common plot-plus-settings layout and the band,
+  DOS, and Fermi viewers own their plot-specific calculation controls; DOS
+  production meshes are selected and certified in the model editor with
+  per-iteration convergence progress, while Fermi grids may use a physical
+  reciprocal-space spacing or explicit axis sizes. Band and DOS figures
+  also expose scriptable curve, marker, typography, frame, legend, Fermi-level,
+  projection-visibility, and high-symmetry-guide styling, while DOS energy
+  limits can be derived automatically from the sampled bands,
+  band, DOS, and Fermi-surface viewers can copy or save their rendered figures,
+  three-dimensional Fermi surfaces use GPU-accelerated interaction with
+  scriptable opacity, text, grid, legend, and smooth/flat shading controls, and the
+  Brillouin-zone viewer provides scriptable styling, visibility, projection,
+  and image-export controls; named onsite, hopping, and SOC coefficients share
+  the standard bounds, fit-selection, dataset-sharing, report, and script
+  machinery;
+- an extensible model registry shared by fitting, GUI metadata, diagnostics,
+  reports, plots, project files, and workflow scripts, with a tiered
+  category/model selector for primitive, spin-fluctuation, electronic,
+  heat-capacity, and magnetization components;
+- simultaneous least-squares fitting with resource-aware parallel numerical
+  derivatives, explicit uncertainty conventions, optional
+  differential-evolution initialization, and `emcee` posterior sampling;
+- single-file `.nfit` projects with optional persisted rebin caches, temporary
+  disk overflow for binnings that exceed the memory cache, generated
+  analysis artifacts, fit timelines,
+  provenance, safe transactional script editing, and GUI detection of external
+  file changes, installation-local remembered file-dialog locations, plus
+  editable script export for dataset preparation, analyses, fits, and saved
+  plots;
+- interactive slice, waterfall, tiled 2D-slice, and volumetric visualization
+  with large-volume safeguards, optional visualization-only smoothing across
+  empty bins, per-panel tiled cursor inspection, optional metric- and
+  centering-aware Brillouin-zone boundaries with scriptable line styling,
+  dedicated experimental momentum-path maps with automatic or absolute-HKL
+  higher-zone paths, propagated tube-average errors, symmetry guides, and 3D
+  inspection,
+  customizable tiled-slice labels,
+  independent, same-state viewer duplication and stored plot recipes that
+  retain independent source/composite-rebin configurations, separate save/update
+  actions for stored plots, and provide named,
+  previewed Matplotlib, cmcrameri, Colorcet, cmocean, MyCarta, and CartoColors
+  color maps, plus drop-in custom RGB palette files in nfit's application-data
+  folder, accessible through **File → Preferences**, installation-local continuous and waterfall colormap
+  defaults, and display-only Gaussian interpolation into adjacent empty bins,
+  with toolbar **Help** opening the local documentation;
+- machine-local rebin performance defaults, cancellable machine calibration and
+  configuration-specific benchmarks with timing/memory reports and script export;
+- multi-selection dataset operations and recursive copy/paste for nested
+  dataset groups.
+
+See the [documentation](docs/index.md) for workflows, physics conventions,
+model equations, and the Python API.
+
+## Authorship
+
+nfit was authored and is maintained by Paul M. Neves (Johns Hopkins
+University, pneves1@jhu.edu). AI and large-language-model coding tools have
+assisted with portions of the code, tests, and documentation. Authorship and
+responsibility for the project remain with Paul M. Neves.
+See [References and software influences](docs/references.md) for the scientific
+and software projects that informed nfit.
+
+## Installation
+
+nfit requires Python 3.12 or newer. The supplied conda environment uses
+Python 3.14 and a current NumPy/SciPy/Numba and Qt/VTK stack.
+
+Native macOS, 64-bit Windows 10/11, and 64-bit Ubuntu 22.04 or newer beta
+installers provide a self-contained application with the nfit icon, a branded
+loading screen, offline help, and consent-based verified updates. Testers do
+not need Python, Conda, Git, or the source repository. See
+[Desktop installers and updates](docs/desktop_installers.md) for download,
+installation, system requirements, and update instructions.
+
+If you are new to GitHub, Python, and Conda, follow the step-by-step
+[first-time setup guide](docs/getting_started.md#first-time-collaborator-setup).
+It covers accepting a GitHub invitation (or downloading a ZIP), installing Git
+and Miniforge, creating the `nfit` environment, and launching the application.
+
+For an existing checkout:
+
+```bash
+conda env update -f environment.yml --prune
+conda activate nfit
+```
+
+Launch the project explorer with:
+
+```bash
+nfit
+```
+
+## Development
+
+```bash
+python -m pytest -q
+python -m pytest --cov=nfit --cov-branch --cov-report=term-missing
+python -m ruff check
+```
+
+## Example
+
+Run the small script-only analysis example:
+
+```bash
+python examples/data_playground.py
+```
+
+Build the documentation with warnings treated as errors:
+
+```bash
+python -m sphinx -W -b html docs docs/_build/html
+```
+
+Validate release artifacts locally with:
+
+```bash
+python -m build
+python -m twine check dist/*
+python -m pip install dist/nfit-*.whl
+nfit
+```
+
+## Documentation
+
+Documentation is built with Sphinx, MyST Markdown, MyST-NB/Jupyter notebooks,
+and the Furo theme. User-facing behavior, tests, tooltips, and the relevant
+source page should change together.

nfit-0.89.12/README.md

@@ -0,0 +1,225 @@
+# nfit
+
+<picture>
+  <source media="(prefers-color-scheme: dark)" srcset="docs/_static/nfit-logo-dark.svg">
+  <source media="(prefers-color-scheme: light)" srcset="docs/_static/nfit-logo.svg">
+  <img src="docs/_static/nfit-logo.svg" alt="nfit logo" width="240">
+</picture>
+
+> **Experimental beta software:** nfit is under active development and may
+> contain incomplete or incorrect behavior. Validate scientific results independently.
+> Paul M. Neves developed nfit with assistance from AI coding tools.
+
+`nfit` analyzes magnetic neutron-scattering and related bulk measurements.
+It works with physical coordinates such as `H`, `K`, `L`, `|Q|`, and energy
+transfer, independently of the originating instrument or file layout.
+
+## Install nfit
+
+Download the current application from [GitHub Releases](https://github.com/pmneves7/nfit/releases/latest),
+then follow the [macOS, Windows, or Linux installation instructions](docs/desktop_installers.md).
+The same guide covers system requirements, updates, and uninstalling nfit.
+
+On macOS, a [local app launcher](docs/getting_started.md#macos-local-app-launcher)
+provides double-click startup and a Dock icon using your existing environment.
+
+The package provides:
+
+- native MDHisto, single-crystal and direct-powder MDEvent, and compatible
+  direct-geometry spectrometer workflows, with project-owned composite
+  materialization and scaled powder or aligned-histogram background subtraction;
+- NIST NCNR MACS NeXus import with separate energy-analyzed SPEC and
+  energy-integrated DIFF streams, DAVE-compatible analyzer-energy recovery,
+  monitor normalization, detector masks, and viewer-ready
+  batch composites that can join existing compatible collections, with promoted
+  crystal orientation;
+- powder-cut, MPMS magnetization, PPMS heat-capacity, and tabular imports;
+- masking, coverage- and sample-aware symmetry/rebinning with per-axis
+  Discrete, Step, Bins, Edges, or tolerance-clustered modes, editable
+  fractional/discrete point assignment, expandable bin-grid information,
+  multiple named fit or visualization binnings per dataset and composite,
+  unified timed, cancellable dataset- and point-level rebin progress with stage-resolved
+  native MDEvent reduction,
+  momentum-coordinate matrices, automatic
+  zero-aligned uniform grids specified by bin centers, composites, backgrounds
+  with automatic grid matching for unrebinned neutron references, and
+  non-destructive analyses, including live hierarchical composites and editable
+  source-linked histogram sums, differences, or comparison clones with
+  independent raw-data binning, plus lazy navigation for run-heavy projects;
+- metadata dimensions for temperature or other sample conditions, accumulated with physical coordinates in the central N-dimensional rebinner,
+  with selectable channels, nominal coordinates, display and integration axes,
+  exact tiled slices, visible zero-valued background references, temperature-aware
+  fitting, and per-axis discrete or fractional rebinning;
+- source reload actions for individual datasets and complete dataset collections,
+  with automatic refresh of dependent composites and open viewers;
+- folder-level enable controls for masks and backgrounds, plus a shared scale
+  editor for all backgrounds in a folder;
+- paired neutron cross-section and dynamical-susceptibility channels for datasets
+  and composites, with temperature-coordinate conversion for temperature series;
+- local, MMP, generalized-paramagnon/damped-mode, conserved-ferromagnetic,
+  relaxational or inertial Heisenberg-RPA, and coupled-susceptibility models
+  for inelastic, quasistatic elastic, and optional bulk-response comparisons,
+  with a tabbed crystal/exchange workflow and explicit powder and
+  self-consistency convergence controls;
+- a linked bare Lindhard response with complex multiband susceptibility,
+  Cartesian spin and neutron projections, fixed-filling support, automatic
+  formula-unit and represented-magnetic-center normalization, per-orbital
+  tabulated, custom, or coherent effective magnetic form factors, workflow-focused
+  controls, fitting, model-owned plots, and editable scripts;
+- modular scalar Stoner, user-matrix, and local multiorbital Hubbard--Hund
+  RPA interaction dressings with eV input, canonical meV vertices, shared
+  electronic-response dependencies, pole diagnostics, fitting, and reports;
+- production electronic-response controls with bounded transition batches,
+  fit-shared response caches, reusable parameter-resolved momentum
+  Hamiltonians, factorized orbital-pair responses, resource-aware
+  independent-Q scheduling, workload-gated fused CPU and end-to-end optional
+  GPU contractions, model-digest-aware eigensystem and bare-response reuse,
+  exact commensurate-Q permutation,
+  digest-bearing tolerance-certified periodic Q interpolation with nonlinear
+  RPA revalidation and reusable fit geometry, certified little-group
+  reduction, observable-specific automatic DOS certificates and dataset-domain
+  complete TB--Lindhard--RPA mesh certificates,
+  backend-equivalence probes, separate
+  mesh/broadening convergence plots, and scheduler-neutral response chunks
+  with editable Slurm launchers;
+- CIF/manual crystal geometry and arbitrary manual or Wannier90 tight-binding
+  models with explicit local orbital frames, site-point-group harmonic
+  subspaces, symmetry-allowed onsite terms, selectable orbital-explicit
+  Slater--Koster or general-matrix hopping candidates, lazy primitive-cell
+  resolution, Hinuma/HPKOT and Setyawan--Curtarolo paths, eV/meV conversion,
+  bands, orbital projections, Gaussian and linear-tetrahedron density of
+  states, Fermi surfaces, bounded CPU and optional
+  GPU eigensystem backends, certified total-DOS symmetry reduction,
+  implicit/collinear/spinor bases,
+  manifold-resolved onsite spin-orbit coupling, Hamiltonian and orbital-block
+  matrix inspection, shared 3D model-geometry inspection, and
+  primitive-cell first-Brillouin-zone views; atoms, orbitals, and bonds in the
+  model-geometry viewer are clickable and identified in its side panel, while
+  all electronic viewers use a common plot-plus-settings layout and the band,
+  DOS, and Fermi viewers own their plot-specific calculation controls; DOS
+  production meshes are selected and certified in the model editor with
+  per-iteration convergence progress, while Fermi grids may use a physical
+  reciprocal-space spacing or explicit axis sizes. Band and DOS figures
+  also expose scriptable curve, marker, typography, frame, legend, Fermi-level,
+  projection-visibility, and high-symmetry-guide styling, while DOS energy
+  limits can be derived automatically from the sampled bands,
+  band, DOS, and Fermi-surface viewers can copy or save their rendered figures,
+  three-dimensional Fermi surfaces use GPU-accelerated interaction with
+  scriptable opacity, text, grid, legend, and smooth/flat shading controls, and the
+  Brillouin-zone viewer provides scriptable styling, visibility, projection,
+  and image-export controls; named onsite, hopping, and SOC coefficients share
+  the standard bounds, fit-selection, dataset-sharing, report, and script
+  machinery;
+- an extensible model registry shared by fitting, GUI metadata, diagnostics,
+  reports, plots, project files, and workflow scripts, with a tiered
+  category/model selector for primitive, spin-fluctuation, electronic,
+  heat-capacity, and magnetization components;
+- simultaneous least-squares fitting with resource-aware parallel numerical
+  derivatives, explicit uncertainty conventions, optional
+  differential-evolution initialization, and `emcee` posterior sampling;
+- single-file `.nfit` projects with optional persisted rebin caches, temporary
+  disk overflow for binnings that exceed the memory cache, generated
+  analysis artifacts, fit timelines,
+  provenance, safe transactional script editing, and GUI detection of external
+  file changes, installation-local remembered file-dialog locations, plus
+  editable script export for dataset preparation, analyses, fits, and saved
+  plots;
+- interactive slice, waterfall, tiled 2D-slice, and volumetric visualization
+  with large-volume safeguards, optional visualization-only smoothing across
+  empty bins, per-panel tiled cursor inspection, optional metric- and
+  centering-aware Brillouin-zone boundaries with scriptable line styling,
+  dedicated experimental momentum-path maps with automatic or absolute-HKL
+  higher-zone paths, propagated tube-average errors, symmetry guides, and 3D
+  inspection,
+  customizable tiled-slice labels,
+  independent, same-state viewer duplication and stored plot recipes that
+  retain independent source/composite-rebin configurations, separate save/update
+  actions for stored plots, and provide named,
+  previewed Matplotlib, cmcrameri, Colorcet, cmocean, MyCarta, and CartoColors
+  color maps, plus drop-in custom RGB palette files in nfit's application-data
+  folder, accessible through **File → Preferences**, installation-local continuous and waterfall colormap
+  defaults, and display-only Gaussian interpolation into adjacent empty bins,
+  with toolbar **Help** opening the local documentation;
+- machine-local rebin performance defaults, cancellable machine calibration and
+  configuration-specific benchmarks with timing/memory reports and script export;
+- multi-selection dataset operations and recursive copy/paste for nested
+  dataset groups.
+
+See the [documentation](docs/index.md) for workflows, physics conventions,
+model equations, and the Python API.
+
+## Authorship
+
+nfit was authored and is maintained by Paul M. Neves (Johns Hopkins
+University, pneves1@jhu.edu). AI and large-language-model coding tools have
+assisted with portions of the code, tests, and documentation. Authorship and
+responsibility for the project remain with Paul M. Neves.
+See [References and software influences](docs/references.md) for the scientific
+and software projects that informed nfit.
+
+## Installation
+
+nfit requires Python 3.12 or newer. The supplied conda environment uses
+Python 3.14 and a current NumPy/SciPy/Numba and Qt/VTK stack.
+
+Native macOS, 64-bit Windows 10/11, and 64-bit Ubuntu 22.04 or newer beta
+installers provide a self-contained application with the nfit icon, a branded
+loading screen, offline help, and consent-based verified updates. Testers do
+not need Python, Conda, Git, or the source repository. See
+[Desktop installers and updates](docs/desktop_installers.md) for download,
+installation, system requirements, and update instructions.
+
+If you are new to GitHub, Python, and Conda, follow the step-by-step
+[first-time setup guide](docs/getting_started.md#first-time-collaborator-setup).
+It covers accepting a GitHub invitation (or downloading a ZIP), installing Git
+and Miniforge, creating the `nfit` environment, and launching the application.
+
+For an existing checkout:
+
+```bash
+conda env update -f environment.yml --prune
+conda activate nfit
+```
+
+Launch the project explorer with:
+
+```bash
+nfit
+```
+
+## Development
+
+```bash
+python -m pytest -q
+python -m pytest --cov=nfit --cov-branch --cov-report=term-missing
+python -m ruff check
+```
+
+## Example
+
+Run the small script-only analysis example:
+
+```bash
+python examples/data_playground.py
+```
+
+Build the documentation with warnings treated as errors:
+
+```bash
+python -m sphinx -W -b html docs docs/_build/html
+```
+
+Validate release artifacts locally with:
+
+```bash
+python -m build
+python -m twine check dist/*
+python -m pip install dist/nfit-*.whl
+nfit
+```
+
+## Documentation
+
+Documentation is built with Sphinx, MyST Markdown, MyST-NB/Jupyter notebooks,
+and the Furo theme. User-facing behavior, tests, tooltips, and the relevant
+source page should change together.

nfit-0.89.12/pyproject.toml

@@ -0,0 +1,130 @@
+[build-system]
+requires = ["setuptools>=77.0.3", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "nfit"
+version = "0.89.12"
+description = "Reduced magnetic-scattering analysis for nearly magnetic metals"
+readme = "README.md"
+requires-python = ">=3.12"
+license = "MIT"
+license-files = ["LICENSE"]
+authors = [
+  { name = "Paul M. Neves", email = "pneves1@jhu.edu" }
+]
+dependencies = [
+  "packaging>=25",
+  "certifi>=2026.7.22",
+  "numpy>=2.5",
+  "scipy>=1.18",
+  "matplotlib>=3.11.1",
+  "colorcet>=3.1",
+  "cmcrameri>=1.10",
+  "cmocean>=4.0.3",
+  "palettable>=3.3.3",
+  "h5py>=3.16",
+  "pyside6>=6.11.2",
+  "emcee>=3.1",
+  "gemmi>=0.6",
+  "ase>=3.23",
+  "seekpath>=2.2",
+  "threadpoolctl>=3.1",
+  "pyvista>=0.48.4",
+  "pyvistaqt>=0.13.1",
+  "imageio>=2.31",
+  "imageio-ffmpeg>=0.4",
+]
+keywords = [
+  "inelastic neutron scattering",
+  "magnetic susceptibility",
+  "spin fluctuations",
+  "condensed matter physics",
+]
+classifiers = [
+  "Development Status :: 4 - Beta",
+  "Intended Audience :: Science/Research",
+  "Operating System :: OS Independent",
+  "Programming Language :: Python :: 3",
+  "Programming Language :: Python :: 3.12",
+  "Programming Language :: Python :: 3.13",
+  "Programming Language :: Python :: 3.14",
+  "Topic :: Scientific/Engineering :: Physics",
+]
+
+[project.urls]
+Homepage = "https://github.com/pmneves7/nfit"
+Repository = "https://github.com/pmneves7/nfit"
+Documentation = "https://nfit.readthedocs.io/"
+Issues = "https://github.com/pmneves7/nfit/issues"
+
+[project.scripts]
+nfit = "nfit.project_gui:main"
+
+[project.optional-dependencies]
+distribution = [
+  "pyinstaller>=6.22,<7",
+]
+dev = [
+  "build>=1",
+  "pytest>=7",
+  "pytest-cov>=5",
+  "ruff>=0.12",
+  "twine>=5",
+  "numba>=0.67",
+  # Source of the vendored magnetic form-factor tables (Brown, International
+  # Tables C 4.4.5). Only needed to regenerate them and to run the drift test
+  # that re-derives them; nfit itself has no runtime dependency on it, so a
+  # published result never changes because this package was updated.
+  "periodictable>=1.7",
+]
+# Accelerated compute backends for large spin-fluctuation fits. Both are
+# optional: nfit falls back to numpy when they are absent, and selects a
+# backend by problem size (see nfit.set_rpa_backend).
+accel = [
+  "numba>=0.67",
+]
+# GPU backend. Install the CuPy wheel matching your CUDA toolkit, e.g.
+# `pip install cupy-cuda12x`; the generic `cupy` sdist requires a local CUDA
+# build. AMD ROCm builds of CuPy also work.
+gpu = [
+  "cupy>=12",
+]
+docs = [
+  "sphinx>=9.1,<10",
+  "myst-parser>=5.1,<6",
+  "sphinx-copybutton>=0.5",
+  "furo>=2025.12.19",
+]
+
+[tool.setuptools.package-data]
+nfit = ["resources/*.png"]
+
+[tool.setuptools.packages.find]
+where = ["src"]
+
+[tool.pytest.ini_options]
+testpaths = ["tests"]
+addopts = "-ra"
+
+[tool.coverage.run]
+branch = true
+source = ["nfit"]
+
+[tool.coverage.report]
+fail_under = 75
+show_missing = true
+skip_covered = true
+
+[tool.ruff]
+target-version = "py312"
+line-length = 100
+extend-exclude = ["src/nfit.egg-info"]
+
+[tool.ruff.lint]
+select = ["E", "F", "I", "UP", "B"]
+ignore = [
+  "E501", # Adopt line wrapping separately from the initial lint rollout.
+  "E741", # H, K, L are conventional reciprocal-space coordinates.
+  "UP040", # Preserve the runtime values of public type aliases.
+]

nfit-0.89.12/setup.cfg

@@ -0,0 +1,4 @@
+[egg_info]
+tag_build = 
+tag_date = 0
+