diff --git a/pyproject.toml b/pyproject.toml
index c8ebac9c..c82da027 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,3 +1,72 @@
+[build-system]
+requires = ["setuptools", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "mispr"
+authors = [
+    {name = "Rasha Atwi", email = "rasha.atwi@stonybrook.edu"},
+    {name = "Matthew Bliss", email = "matthew.bliss@stonybrook.edu"}
+]
+maintainers = [
+    {name = "Rasha Atwi", email = "rasha.atwi@stonybrook.edu"},
+    {name = "Matthew Bliss", email = "matthew.bliss@stonybrook.edu"}
+]
+dynamic = ["version"]
+description = "mispr contains FireWorks workflows for Materials Science"
+readme = "README.md"
+license = { text = "MIT" }
+keywords = ["dft", "md", "lammps", "gaussian", "high-throughput", "workflow", "materials science"]
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Development Status :: 3 - Alpha",
+    "Intended Audience :: Science/Research",
+    "Intended Audience :: Information Technology",
+    "Operating System :: OS Independent",
+    "Topic :: Scientific/Engineering",
+]
+requires-python = ">=3.9, <3.13"
+dependencies = [
+    "numpy >= 1.21.1",
+    "pymongo>=3.3.0,<=3.12.0",
+    "matplotlib >= 3.3.1",
+    "networkx >= 2.5",
+    "FireWorks >= 2.0.3",
+    "scipy >= 1.5.2",
+    "pandas >= 1.1.2",
+    "pubchempy",
+    "parmed",
+    "mdproptools",
+    "dnspython",
+    "ruamel.yaml>=0.15.35,<=0.17.40", # should be removed in the future, but is needed since FireWorks has not updated their function calls to match newer versions of ruamel.yaml
+]
+
+[project.optional-dependencies]
+dev = ["black>=23.3.0", "isort>=5.10.0"]
+
+[tool.setuptools.package-data]
+"mispr.gaussian.data" = ["*.bib"]
+"mispr.lammps.data" = ["*.json"]
+
+[project.urls]
+repository = "https://github.com/molmd/mispr"
+documentation = "https://molmd.github.io/mispr/"
+changelog = "https://github.com/molmd/mispr/blob/master/CHANGELOG.md"
+
+[tool.setuptools]
+license-files = ["LICENSE"]
+include-package-data = true
+
+[tool.setuptools.dynamic]
+version = {attr = "mispr.__version__"}
+
+[tool.setuptools.packages.find]
+namespaces = false
+
 [tool.isort]
 profile = "black"
 multi_line_output = 3
@@ -19,6 +88,5 @@ known_custodian = ["custodian"]
 known_mdproptools = ["mdproptools"]
 known_mispr = ["mispr"]
 
-
 [tool.black]
 line-length = 88
diff --git a/setup.cfg b/setup.cfg
deleted file mode 100644
index 224a7795..00000000
--- a/setup.cfg
+++ /dev/null
@@ -1,2 +0,0 @@
-[metadata]
-description-file = README.md
\ No newline at end of file
diff --git a/setup.py b/setup.py
deleted file mode 100644
index 1d00451a..00000000
--- a/setup.py
+++ /dev/null
@@ -1,43 +0,0 @@
-import os
-
-import setuptools
-
-module_dir = os.path.dirname(os.path.abspath(__file__))
-
-setuptools.setup(
-    name="mispr",
-    version="0.0.4",
-    author="Rasha Atwi, Matthew Bliss",
-    author_email="rasha.atwi@stonybrook.edu, matthew.bliss@stonybrook.edu",
-    description="mispr contains FireWorks workflows for Materials Science",
-    long_description=open(os.path.join(module_dir, "README.md")).read(),
-    url="https://github.com/molmd/mispr",
-    install_requires=[
-        "numpy >= 1.21.1",
-        # "pymongo >= 3.11.0",
-        # "pymongo <= 3.12.0",
-        "pymongo>=3.3.0,<=3.12.0",
-        "matplotlib >= 3.3.1",
-        "networkx >= 2.5",
-        "FireWorks >= 2.0.3",
-        # "monty >= 4.0.0",
-        "scipy >= 1.5.2",
-        "pandas >= 1.1.2",
-        "pubchempy",
-        "parmed",
-        "mdproptools",
-        "dnspython",
-        "ruamel.yaml>=0.15.35,<=0.17.40",  # should be removed in the future, but is needed since FireWorks has not updated their function calls to match newer versions of ruamel.yaml
-    ],
-    packages=setuptools.find_packages(),
-    classifiers=[
-        "Programming Language :: Python :: 3",
-        "Development Status :: 3 - Alpha",
-        "Intended Audience :: Science/Research",
-        "Intended Audience :: Information Technology",
-        "Operating System :: OS Independent",
-        "Topic :: Scientific/Engineering",
-    ],
-    python_requires=">=3.9",
-    package_data={"": ["gaussian/data/*.bib", "lammps/data/*.json"]},
-)