From 9baf1e44d3d44e923755e7b6a5d6b3a484d5339e Mon Sep 17 00:00:00 2001
From: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Date: Wed, 15 Nov 2023 18:20:32 +0100
Subject: [PATCH] now with proper package building

---
 bin/evaluate.py   | 27 --------------
 pyproject.toml    | 91 +++++++++++++++++++++++------------------------
 requirements.txt  |  8 -----
 setup.py          |  4 ---
 src/gui_qt/cli.py | 28 +++++++++++++++
 5 files changed, 73 insertions(+), 85 deletions(-)
 delete mode 100755 bin/evaluate.py
 delete mode 100644 requirements.txt
 delete mode 100755 setup.py
 create mode 100644 src/gui_qt/cli.py

diff --git a/bin/evaluate.py b/bin/evaluate.py
deleted file mode 100755
index a9692dd..0000000
--- a/bin/evaluate.py
+++ /dev/null
@@ -1,27 +0,0 @@
-#!/usr/bin/env python3
-
-import sys
-import pathlib
-sys.path.append(str(pathlib.Path(__file__).absolute().parent.parent / 'src'))
-
-from nmreval.configs import check_for_config
-
-# does a directory for config stuff exist? create it if not
-check_for_config()
-
-# pyqtgraph warns on Mac if QApplication is created when it is imported
-# import pyqtgraph
-
-from nmreval.lib.logger import handle_exception
-sys.excepthook = handle_exception
-
-from gui_qt import App
-
-app = App(['Team Rocket FTW!'])
-
-from gui_qt.main.mainwindow import NMRMainWindow
-
-mplQt = NMRMainWindow()
-mplQt.show()
-
-sys.exit(app.exec())
diff --git a/pyproject.toml b/pyproject.toml
index 707dbaa..6d6536c 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,54 +1,53 @@
-[metadata]
-name = nmreval
-version = 0.1
-description = Evaluation of data
-long_description = file: README.md
-author = Dominik Demuth
-author_email = dominik.demuth@physik.tu-darmstadt.de
-install_requires = [
-   'numpy',
-   'scipy',
-   'matplotlib',
-   'bsddb3',
-   'pyqtgraph',
-   'pyqt',
-   'h5py',
+[build-system]
+requires = ["setuptools", "wheel", "setuptools-scm"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "nmreval"
+version = "0.1"
+description = "Evaluation of NMR and orther data"
+authors = [
+   { name = "Dominik Demuth", email = "dominik.demuth@pkm.tu-darmstadt.de" },
 ]
-keywords = ['nmr', 'physics', 'science']
+maintainers = [
+   { name = "Dominik Demuth", email = "dominik.demuth@pkm.tu-darmstadt.de" },
+]
+requires-python = ">=3.7"
 classifiers = [
-   'Development Status :: 3 - Alpha',
-   'Intended Audience :: End Users/Desktop',
-   'Intended Audience :: Science/Research',
-   'Topic :: Scientific/Engineering :: Physics',
-   'Topic :: Scientific/Engineering :: Visualization',
-   'Programming Language :: Python :: 3',
-   'Programming Language :: Python :: 3.7',
-   'Programming Language :: Python :: 3.8',
-   'Programming Language :: Python :: 3.9',
-   'Programming Language :: Python :: 3.10',
-   'Programming Language :: Python :: 3 :: only',
+   "Development Status :: 3 - Alpha",
+   "Intended Audience :: Science/Research",
+   "Topic :: Scientific/Engineering :: Physics",
+   "License :: OSI Approved :: BSD License",
+   "Programming Language :: Python :: 3",
+   "Programming Language :: Python :: 3.7",
+   "Programming Language :: Python :: 3.8",
+   "Programming Language :: Python :: 3.9",
+   "Programming Language :: Python :: 3.10",
+   "Programming Language :: Python :: 3.10",
+   "Programming Language :: Python :: 3.11",
+   "Programming Language :: Python :: 3.12",
+   "Programming Language :: Python :: 3 :: only",
+   "Operating System :: POSIX :: Linux"
+]
+keywords = ["nmr", "physics", "science"]
+license = { text = "BSD 3-Clause License" }
+dependencies = [
+   "numpy",
+   "scipy",
+   "h5py",
+   "PyQt5",
+   "pyqtgraph",
 ]
-license = {text = "BSD 3-Clause License"}
 
-[tool.setuptools]
-include_package_data = true
+[project.optional-dependencies]
+legacy = ["bsddb3"]
 
+[project.urls]
+Repository = "https://gitea.pkm.physik.tu-darmstadt.de/IPKM/nmreval"
+Issues = "https://gitea.pkm.physik.tu-darmstadt.de/IPKM/nmreval/issues"
 
-[tool.setuptools.packages]
-find = {}
-scripts = bin/evaluate.py
+[project.gui-scripts]
+nmreval = "gui_qt.cli:main"
 
 [tool.setuptools.packages.find]
-include =[
-   'nmreval*',
-   'gui_qt*',
-   'resources*',
-]
-
-[tool.setuptools.package_data]
-* = *.txt, *.npz, *.png, *.json
-
-
-
-
-
+where = ["src"]
diff --git a/requirements.txt b/requirements.txt
deleted file mode 100644
index 3b0d8c8..0000000
--- a/requirements.txt
+++ /dev/null
@@ -1,8 +0,0 @@
-matplotlib
-numpy
-scipy
-PyQt5
-h5py
-pyqtgraph
-bsddb3
-requests
diff --git a/setup.py b/setup.py
deleted file mode 100755
index b0aecbd..0000000
--- a/setup.py
+++ /dev/null
@@ -1,4 +0,0 @@
-# Always prefer setuptools over distutils
-from setuptools import setup
-
-setup()
diff --git a/src/gui_qt/cli.py b/src/gui_qt/cli.py
new file mode 100644
index 0000000..35853a5
--- /dev/null
+++ b/src/gui_qt/cli.py
@@ -0,0 +1,28 @@
+
+def main():
+    import sys
+    from nmreval.configs import check_for_config
+
+    # does a directory for config stuff exist? create it if not
+    check_for_config()
+
+    # pyqtgraph warns on Mac if QApplication is created when it is imported
+    # import pyqtgraph
+
+    from nmreval.lib.logger import handle_exception
+    sys.excepthook = handle_exception
+
+    from gui_qt import App
+
+    app = App(['Team Rocket FTW!'])
+
+    from gui_qt.main.mainwindow import NMRMainWindow
+
+    mplQt = NMRMainWindow()
+    mplQt.show()
+
+    sys.exit(app.exec())
+
+
+if __name__ == '__main__':
+    main()