PR for v0.2.2

.github/workflows/docs.yaml

@@ -17,7 +17,7 @@ jobs:
 
     steps:
       - name: Check out repo
-        uses: actions/checkout@v5
+        uses: actions/checkout@v6
         with:
           fetch-depth: 0
 

.github/workflows/release.yaml

@@ -16,7 +16,7 @@ jobs:
     permissions:
       id-token: write
     steps:
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
 
       - uses: actions/setup-python@v6
         with:

.github/workflows/tests.yaml

@@ -24,7 +24,7 @@ jobs:
 
     steps:
       - name: Check out repo
-        uses: actions/checkout@v5
+        uses: actions/checkout@v6
 
       - name: Set up Python ${{ matrix.python-version }}
         uses: actions/setup-python@v6

.gitignore

@@ -58,6 +58,7 @@ dmypy.json
 
 # Editors ignores
 .vscode*
+.claude/
 
 # Environments
 .env

CHANGELOG.md

@@ -4,6 +4,43 @@ All notable changes to this project will be documented in this file.
 
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## [0.2.2]
+
+### Added
+- **Grid layouts for missing plot types**: `bruker2d_grid`, `dmfit1d_grid`, `dmfit2d_grid`
+- **Stacked plots**: Support for stacking multiple 1D spectra (Bruker and DMFit)
+- **Per-line deconvolution colors**: `deconv_color` accepts a list of colors for individual DMFit deconvolution lines
+- **Per-subplot limits**: `xlim` and `ylim` accept list of tuples for per-subplot control in grid functions
+- **Tag filtering**: `SpinCollection.plot(filter=...)` to plot a subset of spectra
+- **Unknown kwarg warnings**: Plot functions now warn on unrecognized keyword arguments instead of silently ignoring them
+- **Citation file**: Added `CITATION.cff` for standardized citation metadata (#31)
+- **Default tags**: `SpinCollection.append()` auto-generates tags (`Spin0`, `Spin1`, ...) when none provided
+
+### Changed
+- **API consistency**: Renamed parameters for consistency across all plot functions:
+  - `colors` → `color`, `proj_colors` → `proj_color`
+  - `homo` → `homonuclear`, `diag` → `diagonal`
+  - `labels` → `titles` in `dmfit1d_grid` (for subplot titles)
+- **Unified input types**: All plot functions now accept spectrum dicts; `Spin.plot()` handles extraction
+- **Standardized save logic**: All functions use consistent defaults (PNG format, dpi=300)
+- **Projection keys**: Standardized to `f1`/`f2` across Bruker and DMFit 2D plots
+- **SpinCollection.tag setter**: Now disallows `None` and syncs the internal dict key
+
+### Fixed
+- `read_nmr()` now accepts `tags="string"` for single paths (no longer requires a list)
+- `__init__.py` exports all public plot functions
+- `dmfit1d` now uses global DEFAULTS dict like other functions
+- Extracted shared helpers to reduce code duplication in `plot.py`
+- Color list indexing: `color` and `deconv_color` now use modulo indexing to cycle colors when fewer are provided than spectra or deconvolution lines
+- Unreachable `elif` in `bruker2d`: moved `cmap`/`color` validation before the conditional chain
+- Grid plots now correctly route `SpinCollection` tags to subplot `titles` instead of legend `labels`
+- **Docs**: Fixed `mkdocstrings-python` 2.x configuration and excluded internal `_helpers` from reference docs
+
+## [0.2.1]
+
+### Fixed
+- Fixed plotting of Bruker homonuclear spectra acquired without CP (cross-polarization). Reported by Andrej Šmelko (#25, #26)
+
 ## [0.2.0]
 
 ### Added

CITATION.cff

@@ -0,0 +1,49 @@
+cff-version: 1.2.0
+title: SpinPlots
+message: >-
+  If you use this software, please cite it using the
+  metadata from this file.
+type: software
+authors:
+  - given-names: Carlos
+    family-names: Bornes
+    affiliation: >-
+      Department of Physical and Macromolecular Chemistry,
+      Faculty of Science, Charles University in Prague, 128
+      43, Prague, Czech Republic
+    orcid: 'https://orcid.org/0000-0002-0325-2356'
+  - given-names: Daniel
+    family-names: Pereira
+    affiliation: >-
+      Department of Chemistry & CICECO−Aveiro Institute of
+      Materials, University of Aveiro, 3810-193, Aveiro,
+      Portugal
+    orcid: 'https://orcid.org/0000-0001-7329-2516'
+  - given-names: Márcio
+    family-names: Soares
+    affiliation: >-
+      Department of Chemistry & CICECO−Aveiro Institute of
+      Materials, University of Aveiro, 3810-193, Aveiro,
+      Portugal
+    orcid: 'https://orcid.org/0000-0001-8012-2662'
+identifiers:
+  - type: doi
+    value: 10.5281/zenodo.14041925
+repository-code: 'https://github.com/nuts-org/spinplots'
+url: 'https://nuts-org.github.io/spinplots/'
+abstract: >-
+  SpinPlots simplifies NMR spectroscopy visualization in
+  Python. It provides one-line plotting for 1D and 2D Bruker
+  and DMFit spectra with automatic axis labelling,
+  publication-ready defaults, and support for overlays,
+  stacking, and grid layouts.
+keywords:
+  - NMR
+  - spectroscopy
+  - visualization
+  - Bruker
+  - DMFit
+  - Python
+license: MIT
+version: v0.2.2
+date-released: '2025-02-06'

README.md

@@ -2,17 +2,34 @@
 
 [![DOI](https://zenodo.org/badge/782205685.svg)](https://doi.org/10.5281/zenodo.14041925)
 
-SpinPlots is a Python package designed to streamline the process of loading and plotting NMR data. Built on top of the [NMRglue](https://www.nmrglue.com/), SpinPlots simplifies the plotting of NMR spectra. While NMRglue is a powerful tool for reading, processing, and analyzing NMR data, plotting with it can be cumbersome and code-intensive. SpinPlots addresses this by offering an intuitive interface for generating publication-ready plots with minimal effort.
+SpinPlots is a Python package designed to streamline the process of loading and plotting NMR data. Built on top of [NMRglue](https://www.nmrglue.com/), SpinPlots simplifies the plotting of NMR spectra. While NMRglue is a powerful tool for reading, processing, and analyzing NMR data, plotting with it can be cumbersome and code-intensive. SpinPlots addresses this by offering an intuitive interface for generating publication-ready plots with minimal effort.
 
-## Current features 🤌
-- **One line of code == NMR spectrum**: Generate 1D and 2D Bruker NMR plots with a single function call.
-- **Automatic labeling**: Axis are automatically labeled with the corresponding nuclei and units.
-- **Customizable**: Fine-tune the look of your plots by loading them with Spinplots.
+## Quick Start
+
+```python
+from spinplots import read_nmr
+
+# Plot a 1D spectrum
+read_nmr("path/to/bruker/pdata/1").plot()
+
+# Plot a 2D spectrum with projections
+read_nmr("path/to/2d/pdata/1").plot(contour_start=1e5)
+```
+
+## Features 🤌
+
+- **One line plotting**: Generate 1D and 2D NMR plots with a single function call
+- **Multiple formats**: Support for Bruker and DMFit data
+- **Automatic labeling**: Axes labeled with nuclei and units
+- **Overlays and stacking**: Compare multiple spectra on one plot
+- **Grid layouts**: Plot multiple spectra in customizable grid arrangements
+- **2D projections**: Automatic F1/F2 projections for 2D spectra
+- **Publication-ready**: Customizable styling with sensible defaults
 
 ## Documentation 📖
 
-Complete documentation for SpinPlots, including installation instructions and usage guides can be found [here](https://nuts-org.github.io/spinplots/).
+Complete documentation, including installation instructions and usage guides, can be found [here](https://nuts-org.github.io/spinplots/).
+
+## Contributing 
 
-## Future features 🔜
-- Extend support to non-Bruker spectra
-- Open to suggestions
+Open to suggestions and contributions! Feel free to open an issue or pull request.