diff --git a/.github/workflows/tests.yaml b/.github/workflows/tests.yaml
index d737599..216eed7 100644
--- a/.github/workflows/tests.yaml
+++ b/.github/workflows/tests.yaml
@@ -29,7 +29,7 @@ jobs:
         python -m pip install --upgrade pip
         pip install flake8 pytest
         if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
-        pip install -e .
+        pip install -e ".[dev]"
     # - name: Lint with flake8
     #   run: |
     #     # stop the build if there are Python syntax errors or undefined names
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 0000000..2e2de96
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,72 @@
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "asimtools"
+description = "A lightweight python package for managing and running atomic simulation workflows"
+version = "0.0.1"
+readme = "README.md"
+license = { text = "MIT" }
+authors = [
+  { name="Keith Phuthi", email="mkphuthi@gmail.com" },
+]
+maintainers = [
+  { name="Keith Phuthi", email="mkphuthi@gmail.com" },
+]
+keywords = ["high-throughput", "workflow", "atomistic", "simulation"]
+requires-python = ">=3.9"
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: MIT License",
+    "Topic :: Scientific/Engineering",
+    "Intended Audience :: Science/Research",
+    "Development Status :: 4 - Beta",
+    "Operating System :: MacOS",
+    "Operating System :: Unix"
+]
+dependencies = [
+    "pandas",
+    "pyyaml",
+    "pymatgen",
+    "ase>=3.22.1", 
+    # Recommended to use the master branch of the ASE>=3.23 from gitlab but only 
+    # required for lammps to handle masses correctly so far
+    "colorama",
+    "mp-api",
+]
+
+[tool.setuptools.packages.find]
+include = [
+  "asimtools",
+  "asimtools.*",
+  "asimtools.scripts.*.*",
+]
+
+[project.optional-dependencies]
+dev = [
+    "asimtools[tests, docs, phonons]",
+]
+mlip = ["matgl>=1.1.2", "chgnet>=0.3.3", "mace-torch>=0.3.3"]
+phonons = ["phonopy>=2.20.0", "seekpath>=2.1.0"]
+tests = ["pytest>=7.4.0", "pytest-cov>=3.0.0"]
+docs = [
+    "sphinx",
+    "sphinx-rtd-theme",
+    "myst-parser",
+]
+
+[project.scripts]
+asim-run = "asimtools.scripts.asim_run:main"
+asim-execute = "asimtools.scripts.asim_execute:main"
+asim-check = "asimtools.scripts.asim_check:main"
+
+[project.urls]
+repository = "https://github.com/BattModels/asimtools"
+issues = "https://github.com/BattModels/asimtools/issues"
+documentation = "https://battmodels.github.io/asimtools/"
+
+[tool.pytest.ini_options]
+log_cli_level = "warn"
+pythonpath = "asimtools"
+testpaths = ["tests"]
diff --git a/setup.py b/setup.py
deleted file mode 100644
index c391b02..0000000
--- a/setup.py
+++ /dev/null
@@ -1,44 +0,0 @@
-from setuptools import setup, find_packages
-from pathlib import Path
-version_dict = {}
-with open(Path(__file__).parents[0] / 'asimtools/_version.py') as fp:
-    exec(fp.read(), version_dict)
-
-setup(
-    name="asimtools",
-    version=version_dict["__version__"],
-    description="Atomic Simulation Tools",
-    author="Keith Phuthi and Emil Annevelink",
-    python_requires=">=3.7",
-    packages=find_packages(include=[
-        "asimtools",
-        "asimtools.*",
-        "asimtools.scripts.*.*",
-    ]),
-    entry_points={
-        # make the scripts available as command line scripts
-        "console_scripts": [
-            "asim-run = asimtools.scripts.asim_run:main",
-            "asim-execute = asimtools.scripts.asim_execute:main",
-            "asim-check = asimtools.scripts.asim_check:main",
-        ]
-    },
-    install_requires=[
-        "pandas",
-        "pyyaml",
-        "pymatgen",
-        "ase>=3.22.1", 
-        # Recommended to use the master branch of the ASE gitlab but only 
-        # required for lammps to handle masses correctly as far as we can tell
-        "colorama",
-        "myst-parser",
-        "sphinx",
-        "pytest",
-        "phonopy",
-        "seekpath",
-        "mp-api",
-    ],
-    zip_safe=True,
-    long_description=open('README.md').read(),
-    long_description_content_type='text/markdown',
-)
diff --git a/testpyproject.toml b/testpyproject.toml
deleted file mode 100644
index 69ca9e6..0000000
--- a/testpyproject.toml
+++ /dev/null
@@ -1,46 +0,0 @@
-[build-system]
-requires = ["hatchling"]
-build-backend = "hatchling.build"
-
-[project]
-name = "asimtools"
-version = "0.0.1"
-authors = [
-  { name="Keith Phuthi", email="mkphuthi@gmail.com" },
-]
-maintainers = [
-  { name="Keith Phuthi", email="mkphuthi@gmail.com" },
-]
-description = "A lightweight python package for managing and running atomic simulation workflows"
-readme = "README.md"
-requires-python = ">=3.9"
-classifiers = [
-    "Programming Language :: Python :: 3",
-    "License :: OSI Approved :: MIT License",
-    "Operating System :: MacOS",
-    "Operating System :: Unix"
-]
-dependecies = [
-    "pandas",
-    "pyyaml",
-    "pymatgen",
-    "ase>=3.22.1", 
-    # Recommended to use the master branch of the ASE gitlab but only 
-    # required for lammps to handle masses correctly as far as we can tell
-    "colorama",
-    "myst-parser",
-    "sphinx",
-    "pytest",
-    "phonopy",
-    "seekpath",
-    "mp-api",
-]
-
-[project.scripts]
-asim-run = "asimtools.scripts.asim_run:main"
-asim-execute = "asimtools.scripts.asim_execute:main"
-asim-check = "asimtools.scripts.asim_check:main"
-
-[project.urls]
-Homepage = "https://github.com/BattModels/asimtools"
-Issues = "https://github.com/BattModels/asimtools/issues"