use modern setup system, and add release workflow

.github/workflows/release.yml

@@ -0,0 +1,48 @@
+name: Publish to PyPI
+
+# Workflow runs a release job on every published tag.
+on:
+  release:
+    types: [published]
+
+# Allow only one concurrent deployment, skipping runs queued between the run in-progress and latest queued.
+# However, do NOT cancel in-progress runs as we want to allow these production deployments to complete.
+concurrency:
+  group: "release"
+  cancel-in-progress: false
+
+env:
+  UV_SYSTEM_PYTHON: true
+
+jobs:
+  release:
+    name: Upload release to PyPI
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/mpes
+    permissions:
+      id-token: write
+
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.x"
+
+      - name: Install dependencies
+        run: |
+          curl -LsSf https://astral.sh/uv/install.sh | sh
+          uv pip install build
+      - name: Build package
+        run: |
+          git reset --hard HEAD
+          python -m build
+      - name: Publish package distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          verbose: true

MANIFEST.in

@@ -1,2 +1,4 @@
-include README.md
-include requirements.txt
+prune *
+exclude *
+recursive-include mpes *.py
+include pyproject.toml README.md

mpes/fprocessing.py

@@ -17,7 +17,6 @@
 from .visualization import grid_histogram
 from . import utils as u, bandstructure as bs, base as b
 from . import dask_tps as tpsd
-import igor.igorpy as igor
 import pandas as pd
 import os
 import re
@@ -330,11 +329,7 @@ def readIgorBinFile(fdir, **kwds):
     errmsg = "Error in file loading, please check the file format."
 
     if ftype == 'pxp':
-
-        try:
-            igfile = igor.load(fdir)
-        except IOError:
-            print(errmsg)
+        raise NotImplementedError("PXP file format is not supported.")
 
     elif ftype == 'ibw':
 
@@ -970,11 +965,11 @@ def saveDict(dct={}, processor=None, dictname='', form='h5', save_addr='./histog
             raise NotImplementedError('The output format is undefined for data \
             with higher than three dimensions!')
 
-    elif form == 'ibw': # Save as Igor wave
+    # elif form == 'ibw': # Save as Igor wave
 
-        from igorwriter import IgorWave
-        wave = IgorWave(dct[bdn], name=bdn)
-        wave.save(save_addr)
+    #     from igorwriter import IgorWave
+    #     wave = IgorWave(dct[bdn], name=bdn)
+    #     wave.save(save_addr)
 
     else:
         raise NotImplementedError('Not implemented output format!')

pyproject.toml

@@ -0,0 +1,107 @@
+[build-system]
+requires = ["setuptools>=64.0.1", "setuptools-scm[toml]>=6.2"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools]
+packages = ["mpes"]
+
+[tool.setuptools_scm]
+
+[project]
+name = "mpes"
+dynamic = ["version"]
+authors = [
+    {name = "R. Patrick Xian, Laurenz Rettig"},
+]
+description = "Distributed data processing routines for multidimensional photoemission spectroscopy (MPES)"
+readme = "README.md"
+license-files = ["LICENSE"]
+requires-python = ">=3.9,<3.13"
+classifiers = [
+    "Development Status :: 3 - Alpha",
+    "Intended Audience :: Developers",
+    "Programming Language :: Python :: 3",
+]
+dependencies = [
+    "numpy<2.0",
+    "pandas",
+    "scipy",
+    "matplotlib",
+    "bokeh<3.0.0",
+    "scikit-image",
+    "nose",
+    "lmfit",
+    "h5py>=2.9.0",
+    "dask[dataframe]",
+    "fastparquet",
+    "tqdm",
+    "natsort",
+    "funcy",
+    "imageio",
+    "numba",
+    "opencv-python",
+    "xarray",
+    "astropy",
+    "photutils<2.0",
+    "symmetrize",
+    "silx",
+    "deepdish",
+    "fastdtw",
+    "threadpoolctl",
+]
+
+[project.urls]
+Homepage = "https://github.com/mpes-kit/mpes"
+
+[project.optional-dependencies]
+dev = [
+    "ruff>=0.1.7",
+    "mypy>=1.6.0",
+    "pre-commit>=3.0.0",
+    "coverage",
+    "sphinx",
+]
+
+examples = [
+    "ipywidgets",
+    "ipykernel",
+]
+
+[tool.pydocstyle]
+convention = "google"
+
+[tool.coverage.report]
+exclude_lines = [
+  "raise NotImplementedError",
+  "pragma: no cover",
+]
+
+[tool.ruff]
+include = ["src/*.py", "tests/*.py"]
+lint.select = [
+    "E", # pycodestyle
+    "W", # pycodestyle
+    "PL", # pylint
+    "F841", # unused variable
+    "F401", # unused imports
+    "ARG", # unused arguments
+]
+lint.ignore = [
+    "E701", # Multiple statements on one line (colon)
+    "PLR0911", # Too many return statements
+    "PLR0912", # Too many branches
+    "PLR0913", # Too many arguments in function definition
+    "PLR0915", # Too many statements
+    "PLR2004", # Magic value used instead of constant
+    "PLR5501", # else-if-used
+    "PLW2901", # redefined-loop-name
+]
+lint.fixable = ["ALL"]
+line-length = 120 # change the default line length number or characters.
+
+[tool.mypy]
+strict = false
+ignore_missing_imports = true
+follow_imports = "silent"
+no_strict_optional = true
+disable_error_code = "import, annotation-unchecked"