setup test

pyproject.toml

@@ -5,6 +5,87 @@ requires = [
     "numpy",
     "cython>=0.29"
 ]
+build-backend = "setuptools.build_meta"
+
+
+[project]
+name = "mrsimulator"
+description = "A python toolbox for simulating fast real-time solid-state NMR spectra."
+readme = "README.md"
+dynamic = ["version"]
+license = {file = "LICENSE"}
+requires-python = ">= 3.8"
+keywords = [
+    "spectrum", "material", "simulation", "SAS", "NMR",  "PASS", "CSA",
+    "spectral-analysis", "MAT", "lineshape", "nuclear-shielding", "SSNMR",
+    "spinning-sidebands", "quadrupole", "czjzek", "extended-czjzek",
+    "glass-nmr", "MQMAS", "STMAS"
+]
+
+dependencies = [
+    "numpy>=1.20",
+    "csdmpy>=0.6",
+    "pydantic>=2.8",
+    "monty>=2.0.4",
+    "typing-extensions>=3.7",
+    "astropy",
+    "psutil>=5.4.8",
+    "joblib>=1.0.0",
+    "pandas>=1.1.3",
+    "lmfit>=1.0.2",
+    "matplotlib>=3.3.4",
+]
+
+authors = [
+  {name = "Deepansh J. Srivastava"},
+  {name = "Tzu-Ping Chung"},
+  {name = "Another person"},
+  {email = "different.person@example.com"},
+]
+
+maintainers = [
+  {name = "Deepansh J. Srivastava"}
+]
+
+classifiers = [
+  # How mature is this project? Common values are
+  #   3 - Alpha
+  #   4 - Beta
+  #   5 - Production/Stable
+  "Development Status :: 4 - Beta",
+
+  # Indicate who your project is intended for
+  "Intended Audience :: Science/Research",
+  "Intended Audience :: Education",
+  "Intended Audience :: Developers",
+
+  "Operating System :: OS Independent",
+
+  "Topic :: Education",
+  "Topic :: Scientific/Engineering :: Chemistry",
+  "Topic :: Scientific/Engineering :: Physics",
+
+  # Pick your license as you wish (see also "license" above)
+  "License :: OSI Approved :: BSD License",
+
+  # Specify the Python versions you support here.
+  "Programming Language :: C",
+  "Programming Language :: Python :: 3",
+  "Programming Language :: Python :: 3.8",
+  "Programming Language :: Python :: 3.9",
+  "Programming Language :: Python :: 3.10",
+  "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
+]
+
+[project.urls]
+Documentation = "https://mrsimulator.readthedocs.io/en/stable/"
+Repository = "https://github.com/deepanshs/mrsimulator.git"
+Issues = "https://github.com/deepanshs/mrsimulator/issues"
+
+[project.scripts]
+mrsimulator = "mrsimulator.__main__:run"
+
 
 [tool.pylint.messages_control]
 extension-pkg-whitelist = ["pydantic", "mrsimulator"]

setup.py

@@ -33,7 +33,7 @@ def message(lib, env, command, key):
         "For example,\n",
         '\texport LDFLAGS="-L/usr/local/opt/openblas/lib"\n',
         '\texport CPPFLAGS="-I/usr/local/opt/openblas/include"\n',
-        f"\nYou can also try installing '{lib}' from {env} with:",
+        f"\nYou can also try installing '{lib}' from {env} with: ",
         f"\n\t{command} install {arg}\n",
     )
     warnings.warn("".join(warning))
@@ -284,7 +284,7 @@ def fftw_info(self):
 include_dirs = list(set(win.include_dirs))
 libraries = list(set(win.libraries))
 
-# other include paths
+# Other include paths
 include_dirs += ["src/c_lib/include/", numpy_include]
 
 # print info
@@ -353,58 +353,10 @@ def fftw_info(self):
 if USE_CYTHON:
     ext_modules = cythonize(ext_modules, language_level=3, gdb_debug=False)
 
-extras = {}  # {"all": ["matplotlib>=3.3.4"]}
-
-description = "A python toolbox for simulating fast real-time solid-state NMR spectra."
 setup(
-    name="mrsimulator",
     version=version,
-    description=description,
-    long_description=open(join(module_dir, "README.md")).read(),
-    long_description_content_type="text/markdown",
-    author="Deepansh J. Srivastava",
-    author_email="srivastava.89@osu.edu",
-    python_requires=">=3.8",
-    url="https://github.com/deepanshs/mrsimulator/",
     packages=find_packages("src"),
     package_dir={"": "src"},
-    setup_requires=["numpy>=1.20"],
-    install_requires=[
-        "numpy>=1.20",
-        "csdmpy>=0.6",
-        "pydantic>=2.8",
-        "monty>=2.0.4",
-        "typing-extensions>=3.7",
-        "psutil>=5.4.8",
-        "joblib>=1.0.0",
-        "pandas>=1.1.3",
-        "lmfit>=1.0.2",
-        "matplotlib>=3.3.4",
-    ],
-    entry_points={"console_scripts": ["mrsimulator=mrsimulator.__main__:run"]},
-    extras_require=extras,
     ext_modules=ext_modules,
     include_package_data=True,
-    zip_safe=False,
-    license="BSD-3-Clause",
-    classifiers=[
-        # Trove classifiers
-        # Full list: https://pypi.python.org/pypi?%3Aaction=list_classifiers
-        "Intended Audience :: Science/Research",
-        "Intended Audience :: Education",
-        "Intended Audience :: Developers",
-        "Operating System :: OS Independent",
-        "Development Status :: 4 - Beta",
-        "License :: OSI Approved :: BSD License",
-        "Programming Language :: C",
-        "Programming Language :: Python :: 3",
-        "Programming Language :: Python :: 3.8",
-        "Programming Language :: Python :: 3.9",
-        "Programming Language :: Python :: 3.10",
-        "Programming Language :: Python :: 3.11",
-        "Programming Language :: Python :: 3.12",
-        "Topic :: Education",
-        "Topic :: Scientific/Engineering :: Chemistry",
-        "Topic :: Scientific/Engineering :: Physics",
-    ],
 )

src/mrsimulator/__init__.py

@@ -23,7 +23,7 @@
 __license__ = "BSD License"
 __maintainer__ = "Deepansh J. Srivastava"
 __status__ = "Beta"
-__version__ = "0.8.0rc1"
+__version__ = "1.0rc1"
 
 import os