diff --git a/.gitattributes b/.gitattributes
new file mode 100644
index 0000000..997504b
--- /dev/null
+++ b/.gitattributes
@@ -0,0 +1,2 @@
+# SCM syntax highlighting & preventing 3-way merges
+pixi.lock merge=binary linguist-language=YAML linguist-generated=true -diff
diff --git a/.github/workflows/build_test.yml b/.github/workflows/build_test.yml
index dea5b67..1837351 100644
--- a/.github/workflows/build_test.yml
+++ b/.github/workflows/build_test.yml
@@ -15,9 +15,11 @@ jobs:
         with:
           submodules: "recursive"
           fetch-depth: 0
-      - name: Install Conda environment
-        uses: mamba-org/provision-with-micromamba@main
+      - name: Setup Pixi
+        uses: prefix-dev/setup-pixi@v0.8.1
+        with:
+          pixi-version: latest
       - name: Build
         shell: bash -l {0}
         run: |
-          pdm build
+          pixi run pdm build
diff --git a/.github/workflows/build_wheels.yml b/.github/workflows/build_wheels.yml
index 2a92a8e..7661c5c 100644
--- a/.github/workflows/build_wheels.yml
+++ b/.github/workflows/build_wheels.yml
@@ -1,69 +1,101 @@
-# Build on every branch push, tag push, and pull request change:
+# Build on every pull request change:
 # From: https://github.com/pypa/cibuildwheel/blob/main/examples/github-deploy.yml
-name: Build wheels
-on: [push, pull_request]
+name: Build and upload to PyPI
+
+on:
+  workflow_dispatch:
+  release:
+    types:
+      - published
 
 jobs:
   build_wheels:
-    name: Build wheel for ${{ matrix.python }}-${{ matrix.buildplat[1] }}
-    runs-on: ${{ matrix.buildplat[0] }}
-    environment: pypi
+    name: Build wheels for ${{ matrix.os }}
+    runs-on: ${{ matrix.runs-on }}
     strategy:
-      # Ensure that a wheel builder finishes even if another fails
-      fail-fast: false
       matrix:
-        # From NumPy
-        # Github Actions doesn't support pairing matrix values together, let's improvise
-        # https://github.com/github/feedback/discussions/7835#discussioncomment-1769026
-        buildplat:
-          - [ubuntu-20.04, manylinux_x86_64]
-          - [ubuntu-20.04, musllinux_x86_64] # No OpenBlas, no test
-          - [macos-12, macosx_x86_64]
-          # - [windows-2019, win_amd64]
-        python: ["cp38", "cp39","cp310", "cp311"]
+        include:
+          - os: linux-intel
+            runs-on: ubuntu-latest
+          - os: linux-arm
+            runs-on: ubuntu-24.04-arm
+          - os: windows-intel
+            runs-on: windows-latest
+          - os: windows-arm
+            runs-on: windows-11-arm
+          - os: macos-intel
+            # macos-15-intel is the last x86_64 runner
+            runs-on: macos-15-intel
+          - os: macos-arm
+            # macos-14+ (including latest) are ARM64 runners
+            runs-on: macos-latest
+          - os: android-intel
+            runs-on: ubuntu-latest
+            platform: android
+          - os: android-arm
+            # GitHub Actions doesn’t currently support the Android emulator on any ARM
+            # runner. So we build on a non-ARM runner, which will skip the tests.
+            runs-on: ubuntu-latest
+            platform: android
+            archs: arm64_v8a
+          - os: ios
+            runs-on: macos-latest
+            platform: ios
+          - os: pyodide
+            runs-on: ubuntu-latest
+            platform: pyodide
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v5
 
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.12.3
+        uses: pypa/cibuildwheel@v3.3.1
         env:
-          CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }}
+          CIBW_PLATFORM: ${{ matrix.platform || 'auto' }}
+          CIBW_ARCHS: ${{ matrix.archs || 'auto' }}
+        # Can also be configured directly, using `with:`
+        # with:
+        #   package-dir: .
+        #   output-dir: wheelhouse
+        #   config-file: "{package}/pyproject.toml"
 
-      - uses: actions/upload-artifact@v3
+      - uses: actions/upload-artifact@v4
         with:
+          name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
           path: ./wheelhouse/*.whl
 
   build_sdist:
     name: Build source distribution
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v5
 
       - name: Build sdist
-        shell: bash -l {0}
         run: pipx run build --sdist
 
-      - uses: actions/upload-artifact@v3
+      - uses: actions/upload-artifact@v4
         with:
+          name: cibw-sdist
           path: dist/*.tar.gz
 
   upload_pypi:
     needs: [build_wheels, build_sdist]
     runs-on: ubuntu-latest
-    # upload to PyPI on every tag starting with 'v'
-    if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v')
-    # alternatively, to publish when a GitHub Release is created, use the following rule:
-    # if: github.event_name == 'release' && github.event.action == 'published'
+    environment: pypi
+    permissions:
+      id-token: write
+    if: github.event_name == 'release' && github.event.action == 'published'
+    # or, alternatively, upload to PyPI on every tag starting with 'v' (remove on: release above to use this)
+    # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v')
     steps:
-      - uses: actions/download-artifact@v3
+      - uses: actions/download-artifact@v5
         with:
-          # unpacks default artifact into dist/
-          # if `name: artifact` is omitted, the action will create extra parent dir
-          name: artifact
+          # unpacks all CIBW artifacts into dist/
+          pattern: cibw-*
           path: dist
+          merge-multiple: true
 
       - uses: pypa/gh-action-pypi-publish@release/v1
-        with:
-          user: __token__
-          password: ${{ secrets.PYPI_API_TOKEN }}
+        # To test uploads to TestPyPI, uncomment the following:
+        # with:
+        #   repository-url: https://test.pypi.org/legacy/
diff --git a/.gitignore b/.gitignore
index b63f325..df73673 100644
--- a/.gitignore
+++ b/.gitignore
@@ -328,3 +328,6 @@ Temporary Items
 .apdisk
 
 
+# pixi environments
+.pixi/*
+!.pixi/config.toml
diff --git a/README.md b/README.md
index c361544..15dd1a9 100644
--- a/README.md
+++ b/README.md
@@ -11,7 +11,7 @@ The library consists of thin wrappers to `potlib` under `cpot` and a
 
 This is [on PyPI](https://pypi.org/project/pypotlib), with wheels, so usage is simply:
 
-``` bash
+```bash
 pip install pypotlib
 ```
 
@@ -21,13 +21,14 @@ work with.
 
 ### Local Development
 
-The easiest way is to use the environment file, compatible with `conda`,
-`mamba`, `micromamba` etc.
+The easiest way is to use the `pixi` environment.
 
 ```bash
-micromamba env create -f environment.yml
-micromamba activate rgpotpy
+pixi s
 pdm install
+# For tests
+pixi s -e with-ase
+pytest tests/test_cache.py
 ```
 
 ### Production
@@ -93,6 +94,130 @@ optimizer = BFGS(neb)
 optimizer.run(fmax=0.04)
 ```
 
+## Caching runs
+
+`pypotlib` supports persistent caching via RocksDB. This allows energy and force
+evaluations to be stored and retrieved, significantly speeding up repeated
+calculations on identical configurations.
+
+```python
+import pypotlib.cpot as cpot
+import numpy as np
+
+# 1. Initialize the cache with a directory path
+# This will create a RocksDB database at the specified location.
+cache = cpot.PotentialCache("/tmp/my_pot_cache", create_if_missing=True)
+
+# 2. Create the potential and link the cache
+lj = cpot.LJPot()
+lj.set_cache(cache)
+
+# 3. Use as normal
+pos = np.array([[0.0, 0.0, 0.0], [3.0, 0.0, 0.0]])
+types = [1, 1]
+box = np.eye(3) * 10.0
+
+# First call: Computes and stores result in DB
+e1, f1 = lj(pos, types, box)
+
+# Second call (same inputs): Retrieves result from DB (Instant)
+e2, f2 = lj(pos, types, box)
+```
+
+### ASE Caching
+
+The ASE calculator provides more sophisticated caching, with the internal checks
+for equivalent structures further reducing calls to the underlying compiled
+code.
+
+```python
+from ase import Atoms
+from pypotlib import cpot
+from pypotlib.ase_adapters import PyPotLibCalc
+
+# Setup Potential with Cache
+cache = cpot.PotentialCache("ase_cache_db")
+pot = cpot.CuH2Pot()
+pot.set_cache(cache)
+
+# Create Calculator
+atoms = Atoms(symbols=["Cu", "H"], positions=[[0, 0, 0], [0.5, 0.5, 0.5]])
+calc = PyPotLibCalc(pot)
+atoms.set_calculator(calc)
+
+print(atoms.get_potential_energy())
+print(atoms.get_forces())
+```
+
+### NEB Example with Benchmarking
+
+To really see the power of the cache, we can run an NEB optimization twice. The
+first run performs the calculations and populates the RocksDB database. The
+second run, performing the exact same optimization, hits the cache for every
+step, reducing the computational cost to near zero.
+
+```python
+import time
+import shutil
+from ase import Atoms
+from ase.mep import NEB
+from ase.optimize import BFGS
+from pypotlib import cpot
+from pypotlib.ase_adapters import PyPotLibCalc
+
+# Setup a persistent cache
+cache_path = "/tmp/neb_demo_cache"
+# Clear previous cache to ensure a "cold" start for demonstration
+shutil.rmtree(cache_path, ignore_errors=True)
+cache = cpot.PotentialCache(cache_path, create_if_missing=True)
+
+
+def setup_neb_images():
+    """Helper to create fresh images for the NEB."""
+    atoms_initial = Atoms(symbols=["H", "H"], positions=[(0, 0, 0), (0, 0, 1)])
+    atoms_final = Atoms(symbols=["H", "H"], positions=[(0, 0, 2), (0, 0, 3)])
+
+    images = [atoms_initial]
+    images += [atoms_initial.copy() for _ in range(3)]
+    images += [atoms_final]
+
+    # Attach calculators with the SHARED cache
+    for image in images:
+        pot = cpot.LJPot()
+        pot.set_cache(cache)  # All images share the same DB
+        image.calc = PyPotLibCalc(pot)
+
+    return images
+
+
+# --- Run 1: Cold Cache (Calculates & Writes) ---
+print("Starting Run 1 (Cold Cache)...")
+images_1 = setup_neb_images()
+neb_1 = NEB(images_1)
+neb_1.interpolate(method="idpp")
+opt_1 = BFGS(neb_1)
+
+start_1 = time.time()
+opt_1.run(fmax=0.04)
+duration_1 = time.time() - start_1
+print(f"Run 1 finished in {duration_1:.4f} seconds.")
+
+# --- Run 2: Warm Cache (Reads only) ---
+print("\nStarting Run 2 (Warm Cache)...")
+images_2 = setup_neb_images()  # Re-create identical initial state
+neb_2 = NEB(images_2)
+neb_2.interpolate(method="idpp")
+opt_2 = BFGS(neb_2)
+
+start_2 = time.time()
+opt_2.run(fmax=0.04)
+duration_2 = time.time() - start_2
+print(f"Run 2 finished in {duration_2:.4f} seconds.")
+
+# --- Results ---
+speedup = duration_1 / duration_2 if duration_2 > 0 else 0
+print(f"\nSpeedup factor: {speedup:.1f}x")
+```
 
 # Contributions
 
@@ -102,4 +227,5 @@ all contributors to follow our [Code of
 Conduct](https://github.com/TheochemUI/pypotlib/blob/main/CODE_OF_CONDUCT.md).
 
 # License
+
 [MIT](https://github.com/TheochemUI/pypotlib/blob/main/LICENSE).
diff --git a/docs/newsfragments/+a9fe24b8.pypotlib.added.md b/docs/newsfragments/+a9fe24b8.pypotlib.added.md
new file mode 100644
index 0000000..c15b58c
--- /dev/null
+++ b/docs/newsfragments/+a9fe24b8.pypotlib.added.md
@@ -0,0 +1 @@
+feat(pickle): generalize slightly
diff --git a/docs/newsfragments/+c7d8e934.pypotlib.added.md b/docs/newsfragments/+c7d8e934.pypotlib.added.md
new file mode 100644
index 0000000..188fdc9
--- /dev/null
+++ b/docs/newsfragments/+c7d8e934.pypotlib.added.md
@@ -0,0 +1 @@
+feat(cache): add a RocksDB integration
diff --git a/meson.build b/meson.build
index c6530f1..f3171a3 100644
--- a/meson.build
+++ b/meson.build
@@ -1,16 +1,18 @@
-project('pypotlib', 'cpp',
-       version: '0.0.13',
-  default_options : ['warning_level=2', 'cpp_std=c++17'])
-# IMPORTANT!! warning_level=3 passes -fimplicit-none
-# Many of the older Fortran codes need implicit typing
+project(
+    'pypotlib',
+    'cpp',
+    version: '0.0.14',
+    default_options: ['warning_level=2', 'cpp_std=c++20'],
+)
 
+# Host system check
 host_system = host_machine.system()
 
-# Add C++ compiler options
+# Compiler Setup
 cpp_args = ['-Wall', '-Wextra', '-Wpedantic']
-_args = [cpp_args] # Extra arguments
-_deps = [] # Dependencies
-_linkto = [] # All the sub-libraries (potentials)
+_args = [cpp_args]
+_deps = []
+_linkto = []
 
 # Languages
 add_languages('c', required: true)
@@ -19,58 +21,65 @@ cc = meson.get_compiler('c')
 cppc = meson.get_compiler('cpp')
 
 # ---------------------- Library Dependencies
-potlib_dep = declare_dependency(link_with: subproject('potlib', version: '0.1').get_variable('_linkto'),
-                               dependencies: subproject('potlib', version: '0.1').get_variable('_deps'),
-                               )
+pot_subproject = subproject('potlib', version: '0.1.0')
+
+potlib_dep = declare_dependency(
+    include_directories: pot_subproject.get_variable('_incdirs'),  # Added this!
+    link_with: pot_subproject.get_variable('_linkto'),
+    dependencies: pot_subproject.get_variable('_deps'),
+)
 _deps += potlib_dep
 
 # ---------------------- Bindings
+eigen_dep = dependency('eigen3')
+_deps += eigen_dep
 py_mod = import('python')
 py = py_mod.find_installation(pure: false)
-pyb11_dep = [
-  py.dependency(),
-  dependency('pybind11')
-]
+pyb11_dep = [py.dependency(), dependency('pybind11')]
 _deps += [pyb11_dep]
 
-# cpot, for the bindings to potlib
+# cpot extension module
 py.extension_module(
-  'cpot',
-  sources : [
-    'pyb11_srcs/py_wrapper.cc',
-    'pyb11_srcs/py_pottypes.cc',
-    'pyb11_srcs/py_potential.cc',
-    'pyb11_srcs/LennardJones/py_ljpot.cc',
-    'pyb11_srcs/CuH2/py_cuh2pot.cc',
-  ],
-  dependencies: _deps,
-  link_with: _linkto,
-  cpp_args : _args,
-  install: true,
-  subdir: 'pypotlib/'
+    'cpot',
+    sources: [
+        'pyb11_srcs/py_wrapper.cc',
+        'pyb11_srcs/py_pottypes.cc',
+        'pyb11_srcs/py_potential.cc',
+        'pyb11_srcs/LennardJones/py_ljpot.cc',
+        'pyb11_srcs/CuH2/py_cuh2pot.cc',
+        'pyb11_srcs/py_cache.cc',
+    ],
+    dependencies: _deps,
+    link_with: _linkto,
+    cpp_args: _args,
+    install: true,
+    subdir: 'pypotlib/',
 )
 
-# pypotlib, main package
-py.install_sources([
-    'pypotlib/__init__.py',
-  ],
-  pure: false, # install next to compiled extension
-  subdir: 'pypotlib'
+# pypotlib python package
+py.install_sources(
+    [
+        'pypotlib/__init__.py',
+    ],
+    pure: false,
+    subdir: 'pypotlib',
 )
 
 # Adapters
-py.install_sources([
-    'pypotlib/ase_adapters.py',
-    'pypotlib/_aux.py',
-  ],
-  pure: false,
-  subdir: 'pypotlib'
+py.install_sources(
+    [
+        'pypotlib/ase_adapters.py',
+        'pypotlib/_aux.py',
+    ],
+    pure: false,
+    subdir: 'pypotlib',
 )
 
 # Systems
-py.install_sources([
-    'pypotlib/systems/cu_slab_h2.py',
-  ],
-  pure: false,
-  subdir: 'pypotlib/systems'
+py.install_sources(
+    [
+        'pypotlib/systems/cu_slab_h2.py',
+    ],
+    pure: false,
+    subdir: 'pypotlib/systems',
 )
diff --git a/pixi.lock b/pixi.lock
new file mode 100644
index 0000000..04995b1
--- /dev/null
+++ b/pixi.lock
@@ -0,0 +1,3633 @@
+version: 6
+environments:
+  default:
+    channels:
+    - url: https://conda.anaconda.org/conda-forge/
+    options:
+      pypi-prerelease-mode: if-necessary-or-explicit
+    packages:
+      linux-64:
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2
+      - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.12.1-pyhcf101f3_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/backports.zstd-1.3.0-py314h680f03e_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils-2.45-default_h4852527_105.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_impl_linux-64-2.45-default_hfdba357_105.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_linux-64-2.45-default_h4852527_105.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/blinker-1.9.0-pyhff2d567_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py314h3de4e8d_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_8.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.6-hb03c661_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/c-compiler-1.11.0-h4d9bdce_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.1.4-hbd8a1cb_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_1.tar.bz2
+      - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_1.tar.bz2
+      - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.1.4-pyhd8ed1ab_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.0.0-py314h4a8dc5f_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/chardet-5.2.0-pyhd8ed1ab_3.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.4.4-pyhd8ed1ab_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/clang-21-21.1.8-default_h99862b1_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/clang-21.1.8-default_cfg_hcbb2b3e_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/clang_impl_linux-64-21.1.8-default_h0a60c25_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/cmake-4.2.1-hc85cc9f_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/compiler-rt-21.1.8-ha770c72_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/compiler-rt21-21.1.8-hb700be7_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/compiler-rt21_linux-64-21.1.8-hffcefe0_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/compiler-rt_linux-64-21.1.8-ha770c72_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/compilers-1.11.0-ha770c72_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/conda-gcc-specs-14.3.0-he8ccf15_16.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/cxx-compiler-1.11.0-hfcd1e18_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/dep-logic-0.5.2-pyhd8ed1ab_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/distlib-0.4.0-pyhd8ed1ab_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-3.4.0-h171cf75_1.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.20.3-pyhd8ed1ab_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/noarch/findpython-0.7.1-pyh332efcf_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-hff5e90c_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/fortran-compiler-1.11.0-h9bea470_0.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/gcc-14.3.0-h0dff253_16.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/gcc_impl_linux-64-14.3.0-he8b2097_16.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/gcc_linux-64-14.3.0-h298d278_17.conda
+      - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.2.2-h5888daf_1005.conda
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+  license: MIT
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+- conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxcursor-1.2.3-hb9d3cd8_0.conda
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+  license: MIT
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+- conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_1.conda
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+- conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.6-hb9d3cd8_0.conda
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+- conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxfixes-6.0.2-hb03c661_0.conda
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+- conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxi-1.8.2-hb9d3cd8_0.conda
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+  - xorg-libxext >=1.3.6,<2.0a0
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+  license: MIT
+  license_family: MIT
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+- conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxxf86vm-1.1.6-hb9d3cd8_0.conda
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+- conda: https://conda.anaconda.org/conda-forge/noarch/zipp-3.23.0-pyhcf101f3_1.conda
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+  md5: 30cd29cb87d819caead4d55184c1d115
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+  - python
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+  depends:
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+  - libstdcxx >=14
+  license: Zlib
+  license_family: Other
+  size: 122303
+  timestamp: 1766076745735
+- conda: https://conda.anaconda.org/conda-forge/linux-64/zstandard-0.25.0-py314h0f05182_1.conda
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+  md5: 2930a6e1c7b3bc5f66172e324a8f5fc3
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+  - libgcc >=14
+  - zstd >=1.5.7,<1.6.0a0
+  - python_abi 3.14.* *_cp314
+  license: BSD-3-Clause
+  license_family: BSD
+  size: 473605
+  timestamp: 1762512687493
+- conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_6.conda
+  sha256: 68f0206ca6e98fea941e5717cec780ed2873ffabc0e1ed34428c061e2c6268c7
+  md5: 4a13eeac0b5c8e5b8ab496e6c4ddd829
+  depends:
+  - __glibc >=2.17,<3.0.a0
+  - libzlib >=1.3.1,<2.0a0
+  license: BSD-3-Clause
+  license_family: BSD
+  size: 601375
+  timestamp: 1764777111296
diff --git a/pixi.toml b/pixi.toml
new file mode 100644
index 0000000..40ca45f
--- /dev/null
+++ b/pixi.toml
@@ -0,0 +1,37 @@
+[workspace]
+authors = ["Rohit Goswami <rgoswami@ieee.org>"]
+channels = ["conda-forge"]
+name = "pypotlib"
+platforms = ["linux-64"]
+version = "0.1.0"
+
+[tasks]
+
+[dependencies]
+compilers = ">=1.11.0,<2"
+meson = ">=1.10.0,<2"
+cmake = ">=4.2.1,<5"
+gfortran = ">=14.3.0,<14.4"
+pkg-config = ">=0.29.2,<0.30"
+clang = ">=21.1.8,<22"
+openblas = ">=0.3.31,<0.4"
+eigen = "==3.4.0"
+spdlog = ">=1.17.0,<2"
+pybind11 = ">=3.0.1,<4"
+gtest = ">=1.17.0,<2"
+pdm = ">=2.26.4,<3"
+rocksdb = ">=10.9.1,<11"
+xxhash = ">=0.8.3,<0.9"
+pkgconf = ">=2.5.1,<3"
+numpy = ">=2.4.1,<3"
+
+[feature.with-ase.dependencies]
+numpy = ">=2.4.1,<3"
+ase = ">=3.27.0,<4"
+cmcrameri = ">=1.9,<2"
+matplotlib = ">=3.10.8,<4"
+ipython = "*"
+pytest = ">=9.0.2,<10"
+
+[environments]
+with-ase = {features = ["with-ase"]}
diff --git a/pyb11_srcs/CuH2/py_cuh2pot.cc b/pyb11_srcs/CuH2/py_cuh2pot.cc
index 8277e5e..ed70607 100644
--- a/pyb11_srcs/CuH2/py_cuh2pot.cc
+++ b/pyb11_srcs/CuH2/py_cuh2pot.cc
@@ -1,21 +1,13 @@
 #include "py_cuh2pot.hpp"
 
+#include "../py_copy_pickle.hpp"
+
 using namespace rgpot;
 void py_cuh2pot(py::module &m) {
-    py::class_<CuH2Pot, Potential, PyCuH2Pot<>>(m, "CuH2Pot")
-        .def(py::init<>())
-        .def("__call__", &CuH2Pot::operator())
-        .def("__copy__", [](const CuH2Pot &self){
-            return CuH2Pot(self);
-        })
-        // XXX: These don't really do anything, currently just compatibility stuff
-        .def("__deepcopy__", [](const CuH2Pot &self, py::dict){
-            return CuH2Pot(self);
-        }, "memo"_a)
-        .def(py::pickle([](const CuH2Pot &p){
-                return py::make_tuple(p);
-        }, [](py::tuple t){
-                CuH2Pot p(t[0].cast<CuH2Pot>());
-                return p;
-        }));
+    auto cls = py::class_<CuH2Pot, PotentialBase, PyCuH2Pot<>>(m, "CuH2Pot")
+                   .def(py::init<>())
+                   .def("__call__", &CuH2Pot::operator())
+                   .def("set_cache", &CuH2Pot::set_cache)
+                   .def("__copy__", [](const CuH2Pot &self) { return CuH2Pot(self); });
+    enable_copy_pickle<CuH2Pot>(cls);
 };
diff --git a/pyb11_srcs/CuH2/py_cuh2pot.hpp b/pyb11_srcs/CuH2/py_cuh2pot.hpp
index 5f835c8..b440687 100644
--- a/pyb11_srcs/CuH2/py_cuh2pot.hpp
+++ b/pyb11_srcs/CuH2/py_cuh2pot.hpp
@@ -2,20 +2,20 @@
 
 // clang-format off
 #include "../py_potential.hpp"
-#include "../../subprojects/potlib/CppCore/src/CuH2/CuH2Pot.hpp"
+#include "../../subprojects/potlib/CppCore/rgpot/CuH2/CuH2Pot.hpp"
 // clang-format on
 
 using namespace rgpot;
 
 template <class CuH2PotBase = CuH2Pot>
-class PyCuH2Pot : public PyPotential<CuH2PotBase> {
+class PyCuH2Pot : public PyPotentialConcrete<CuH2PotBase> {
 public:
-    using PyPotential<CuH2PotBase>::PyPotential; // Inherit constructors
+    using PyPotentialConcrete<CuH2PotBase>::PyPotentialConcrete;
     // Override pure virtual with non-pure
     std::pair<double, AtomMatrix>
-    operator()(const Eigen::Ref<const AtomMatrix> &positions,
-               const Eigen::Ref<const VectorXi> &atmtypes,
-               const Eigen::Ref<const Eigen::Matrix3d> &box) const override {
+    operator()(const AtomMatrix &positions,
+               const std::vector<int> &atmtypes,
+               const std::array<std::array<double, 3>, 3> &box) override {
         // This is needed to prevent substitution errors
         using Return = std::pair<double, AtomMatrix>; // PURE doesn't throw if no override is found
         PYBIND11_OVERRIDE_NAME(Return,                // Return type
diff --git a/pyb11_srcs/LennardJones/py_ljpot.cc b/pyb11_srcs/LennardJones/py_ljpot.cc
index b608804..d6b4bdf 100644
--- a/pyb11_srcs/LennardJones/py_ljpot.cc
+++ b/pyb11_srcs/LennardJones/py_ljpot.cc
@@ -1,8 +1,12 @@
 #include "py_ljpot.hpp"
 
+#include "../py_copy_pickle.hpp"
+
 using namespace rgpot;
 void py_ljpot(py::module &m) {
-    py::class_<LJPot, Potential, PyLJPot<>>(m, "LJPot")
-        .def(py::init<>())
-        .def("__call__", &LJPot::operator());
+    auto cls = py::class_<LJPot, PotentialBase, PyLJPot<>>(m, "LJPot")
+                   .def(py::init<>())
+                   .def("__call__", &LJPot::operator())
+                   .def("set_cache", &LJPot::set_cache);
+    enable_copy_pickle<LJPot>(cls);
 };
diff --git a/pyb11_srcs/LennardJones/py_ljpot.hpp b/pyb11_srcs/LennardJones/py_ljpot.hpp
index a1dd2ba..0f2d5cf 100644
--- a/pyb11_srcs/LennardJones/py_ljpot.hpp
+++ b/pyb11_srcs/LennardJones/py_ljpot.hpp
@@ -2,20 +2,20 @@
 
 // clang-format off
 #include "../py_potential.hpp"
-#include "../../subprojects/potlib/CppCore/src/LennardJones/LJPot.hpp"
+#include "../../subprojects/potlib/CppCore/rgpot/LennardJones/LJPot.hpp"
 // clang-format on
 
 using namespace rgpot;
 
 template <class LJPotBase = LJPot>
-class PyLJPot : public PyPotential<LJPotBase> {
+class PyLJPot : public PyPotentialConcrete<LJPotBase> {
 public:
-    using PyPotential<LJPotBase>::PyPotential; // Inherit constructors
+    using PyPotentialConcrete<LJPotBase>::PyPotentialConcrete;
     // Override pure virtual with non-pure
     std::pair<double, AtomMatrix>
-    operator()(const Eigen::Ref<const AtomMatrix> &positions,
-               const Eigen::Ref<const VectorXi> &atmtypes,
-               const Eigen::Ref<const Eigen::Matrix3d> &box) const override {
+    operator()(const AtomMatrix &positions,
+               const std::vector<int> &atmtypes,
+               const std::array<std::array<double, 3>, 3> &box) override {
         // This is needed to prevent substitution errors
         using Return = std::pair<double, AtomMatrix>; // PURE doesn't throw if no override is found
         PYBIND11_OVERRIDE_NAME(Return,                // Return type
diff --git a/pyb11_srcs/py_atom_matrix.hpp b/pyb11_srcs/py_atom_matrix.hpp
new file mode 100644
index 0000000..9c91c1c
--- /dev/null
+++ b/pyb11_srcs/py_atom_matrix.hpp
@@ -0,0 +1,43 @@
+// pyb11_srcs/py_atom_matrix.hpp
+#pragma once
+#include <pybind11/numpy.h>
+#include <pybind11/pybind11.h>
+
+#include "../subprojects/potlib/CppCore/rgpot/types/AtomMatrix.hpp"
+
+namespace pybind11::detail {
+
+template <>
+struct type_caster<rgpot::types::AtomMatrix> {
+public:
+    PYBIND11_TYPE_CASTER(rgpot::types::AtomMatrix, _("numpy.ndarray[numpy.float64]"));
+
+    bool load(handle src, bool convert) {
+        if (!convert && !array_t<double>::check_(src))
+            return false;
+
+        auto buf = array_t<double, array::c_style | array::forcecast>::ensure(src);
+        if (!buf)
+            return false;
+
+        if (buf.ndim() != 2)
+            return false;
+
+        size_t rows = buf.shape(0);
+        size_t cols = buf.shape(1);
+
+        value = rgpot::types::AtomMatrix(rows, cols);
+        std::memcpy(value.data(), buf.data(), rows * cols * sizeof(double));
+
+        return true;
+    }
+
+    static handle
+    cast(const rgpot::types::AtomMatrix &src, return_value_policy /*policy*/, handle /*parent*/) {
+        array_t<double> ret({src.rows(), src.cols()});
+        std::memcpy(ret.mutable_data(), src.data(), src.rows() * src.cols() * sizeof(double));
+        return ret.release();
+    }
+};
+
+} // namespace pybind11::detail
diff --git a/pyb11_srcs/py_cache.cc b/pyb11_srcs/py_cache.cc
new file mode 100644
index 0000000..2b944ef
--- /dev/null
+++ b/pyb11_srcs/py_cache.cc
@@ -0,0 +1,15 @@
+#include "py_wrapper.hpp"
+#include "../subprojects/potlib/CppCore/rgpot/PotentialCache.hpp"
+
+namespace py = pybind11;
+using rgpot::cache::PotentialCache;
+
+void py_cache(py::module_ &m) {
+    py::class_<PotentialCache>(m, "PotentialCache")
+        .def(py::init<std::string, bool>(), "db_path"_a, "create_if_missing"_a = true)
+        // We don't strictly need to expose set_db for Python usage
+        // as the constructor covers the "Managed" case.
+        .def("__repr__", [](const PotentialCache &) {
+            return "<pypotlib.cpot.PotentialCache>";
+        });
+}
diff --git a/pyb11_srcs/py_copy_pickle.hpp b/pyb11_srcs/py_copy_pickle.hpp
new file mode 100644
index 0000000..ab1ba50
--- /dev/null
+++ b/pyb11_srcs/py_copy_pickle.hpp
@@ -0,0 +1,39 @@
+#pragma once
+// MIT License
+// Copyright 2026--present Rohit Goswami <HaoZeke>
+
+#include <pybind11/pybind11.h>
+
+namespace py = pybind11;
+
+/**
+ * Helper to enable copy, deepcopy, and basic pickling for Potentials.
+ * NOTE(rg): We return `new T(self)` (raw pointer) instead of `T(self)` (value).
+ * Returning by value creates a temporary stack object which registers itself
+ * in the PotHelpers registry. When that temporary dies (after being moved to Python),
+ * the registry holds a dangling pointer.
+ * By returning a pointer allocated with `new`, pybind11 takes ownership,
+ * the object stays at that memory address, and the registry remains valid.
+ */
+template <typename T, typename PyClass>
+void enable_copy_pickle(PyClass &cls) {
+    // Copy Support
+    cls.def("__copy__", [](const T &self) { return new T(self); });
+
+    // Deepcopy Support (Same as copy for these potentials)
+    cls.def("__deepcopy__", [](const T &self, py::dict /* memo */) { return new T(self); });
+
+    // Pickle Support
+    // Assumes the potential can be reconstructed from default constructor.
+    // If potentials have state (parameters), this needs to be specialized.
+    cls.def(py::pickle(
+        [](const T &self) { // __getstate__
+            // Return empty tuple if no state needs saving.
+            // (Cache pointer is NOT saved/restored on purpose)
+            return py::make_tuple();
+        },
+        [](py::tuple t) { // __setstate__
+            // Reconstruct
+            return new T();
+        }));
+}
diff --git a/pyb11_srcs/py_potential.cc b/pyb11_srcs/py_potential.cc
index c9424bf..32c3f7a 100644
--- a/pyb11_srcs/py_potential.cc
+++ b/pyb11_srcs/py_potential.cc
@@ -1,8 +1,12 @@
 #include "py_potential.hpp"
+#include "../subprojects/potlib/CppCore/rgpot/PotentialCache.hpp"
 
 using namespace rgpot;
 void py_potential(py::module &m) {
-    py::class_<Potential, PyPotential<>>(m, "Potential")
+    // FIX: PyPotentialBase is a class, not a template.
+    py::class_<PotentialBase, PyPotentialBase>(m, "Potential")
         .def(py::init<PotType>())
-        .def("__call__", &Potential::operator());
+        .def("__call__", &PotentialBase::operator())
+        .def("set_cache", &PotentialBase::set_cache)
+        .def_property_readonly("type", &PotentialBase::get_type);
 };
diff --git a/pyb11_srcs/py_potential.hpp b/pyb11_srcs/py_potential.hpp
index bb77206..650b726 100644
--- a/pyb11_srcs/py_potential.hpp
+++ b/pyb11_srcs/py_potential.hpp
@@ -1,29 +1,65 @@
 #pragma once
+// MIT License
+// Copyright 2023--present Rohit Goswami <HaoZeke>
 
 // clang-format off
 #include "py_wrapper.hpp"
-#include "../subprojects/potlib/CppCore/src/Potential.hpp"
+#include "../subprojects/potlib/CppCore/rgpot/Potential.hpp"
 // clang-format on
 
+#include <pybind11/stl.h>
+
 using namespace rgpot;
 
-template <class PotentialBase = Potential>
-class PyPotential : public PotentialBase {
+// Trampoline for Abstract Base (PotentialBase)
+class PyPotentialBase : public PotentialBase {
 public:
-    /* Constructors and inherited */
     using PotentialBase::PotentialBase;
+
     std::pair<double, AtomMatrix>
-    operator()(const Eigen::Ref<const AtomMatrix> &positions,
-               const Eigen::Ref<const VectorXi> &atmtypes,
-               const Eigen::Ref<const Eigen::Matrix3d> &box) const override {
-        // This is needed to prevent substitution errors
-        using Return = std::pair<double, AtomMatrix>; // PURE doesn't throw if no override is found
-        PYBIND11_OVERRIDE_PURE_NAME(Return,           // Return type
-                                    PotentialBase,    // Parent class
-                                    "__call__",       // Function name in Python
-                                    operator(),       // Function in C++
-                                    positions,        // Arg(s)
+    operator()(const AtomMatrix &positions,
+               const std::vector<int> &atmtypes,
+               const std::array<std::array<double, 3>, 3> &box) override {
+        // Fix: Use an alias to avoid comma in macro argument
+        using Return = std::pair<double, AtomMatrix>;
+
+        PYBIND11_OVERRIDE_PURE_NAME(Return,        // Return type
+                                    PotentialBase, // Parent class
+                                    "__call__",    // Name in Python
+                                    operator(),    // Name in C++
+                                    positions,     // Arguments
                                     atmtypes,
                                     box);
     }
+
+    void set_cache(rgpot::cache::PotentialCache *c) override {
+        PYBIND11_OVERRIDE(void, PotentialBase, set_cache, c);
+    }
+};
+
+// Template Trampoline for Concrete Classes (LJPot, CuH2Pot)
+template <class Base>
+class PyPotentialConcrete : public Base {
+public:
+    using Base::Base;
+
+    std::pair<double, AtomMatrix>
+    operator()(const AtomMatrix &positions,
+               const std::vector<int> &atmtypes,
+               const std::array<std::array<double, 3>, 3> &box) override {
+
+        using Return = std::pair<double, AtomMatrix>;
+
+        PYBIND11_OVERRIDE_NAME(Return,     // Return type
+                               Base,       // Parent class
+                               "__call__", // Name in Python
+                               operator(), // Name in C++
+                               positions,  // Arguments
+                               atmtypes,
+                               box);
+    }
+
+    void set_cache(rgpot::cache::PotentialCache *c) override {
+        PYBIND11_OVERRIDE(void, Base, set_cache, c);
+    }
 };
diff --git a/pyb11_srcs/py_wrapper.cc b/pyb11_srcs/py_wrapper.cc
index fbea2a1..05fac29 100644
--- a/pyb11_srcs/py_wrapper.cc
+++ b/pyb11_srcs/py_wrapper.cc
@@ -3,6 +3,7 @@
 PYBIND11_MODULE(cpot, m) {
     // Potentials
     py_pottypes(m);
+    py_cache(m);
     py_potential(m);
     py_ljpot(m);
     py_cuh2pot(m);
diff --git a/pyb11_srcs/py_wrapper.hpp b/pyb11_srcs/py_wrapper.hpp
index e4212d7..02ee4e2 100644
--- a/pyb11_srcs/py_wrapper.hpp
+++ b/pyb11_srcs/py_wrapper.hpp
@@ -7,9 +7,12 @@
 #include <utility>
 
 // Basics
-#include "../subprojects/potlib/CppCore/src/pot_types.hpp"
+#include "../subprojects/potlib/CppCore/rgpot/pot_types.hpp"
 // Bindings
 #include <pybind11/pybind11.h>
+#include <pybind11/numpy.h>
+// Include the custom AtomMatrix caster
+#include "py_atom_matrix.hpp"
 // Additional
 #include <pybind11/eigen.h>
 #include <pybind11/operators.h>
@@ -26,3 +29,4 @@ void py_pottypes(py::module_ &m);
 void py_potential(py::module_ &m);
 void py_ljpot(py::module_ &m);
 void py_cuh2pot(py::module_ &m);
+void py_cache(py::module_ &m);
diff --git a/pypotlib/ase_adapters.py b/pypotlib/ase_adapters.py
index f33b5ce..97a9c58 100644
--- a/pypotlib/ase_adapters.py
+++ b/pypotlib/ase_adapters.py
@@ -6,23 +6,62 @@
 
 
 class PyPotLibCalc(Calculator):
+    """
+    ASE Calculator adapter for pypotlib potentials.
+
+    This calculator delegates the heavy lifting to the C++ potential instance.
+    It leverages both ASE's runtime caching (via `self.results` and `check_state`)
+    and the optional persistent caching provided by the underlying C++ potential.
+    """
+
     implemented_properties = ["energy", "forces"]
+
+    # We set this to False because we want to rely on check_state to invalidate
+    # only when necessary, and allow `calculate()` to handle the logic.
+    # However, since potlib computes energy and forces simultaneously,
+    # we update both.
     discard_results_on_any_change = True
 
-    def __init__(self, cpot_instance):
-        Calculator.__init__(self)
+    def __init__(self, cpot_instance, **kwargs):
+        """
+        Initialize the calculator.
+
+        Parameters
+        ----------
+        cpot_instance : pypotlib.cpot.Potential
+            An initialized instance of a pypotlib potential (e.g. LJPot, CuH2Pot).
+        **kwargs
+            Arguments passed to the base ASE Calculator.
+        """
+        super().__init__(**kwargs)
         self.cpot = cpot_instance
 
-    def calculate(
-        self, atoms=None, properties=["energy"], system_changes=all_changes
-    ):
-        Calculator.calculate(self, atoms, properties, system_changes)
-        positions = atoms.get_positions()
-        atmtypes = atoms.get_atomic_numbers()
-        box = atoms.get_cell()
-        if np.all(box == np.zeros(3)):
-            warnings.warn("Box is zero, setting to diagonal(100, 100, 100)")
-            box = np.eye(3) * 100
+    def calculate(self, atoms=None, properties=["energy"], system_changes=all_changes):
+        # Standard ASE housekeeping (sets self.atoms, handles system_changes)
+        super().calculate(atoms, properties, system_changes)
+
+        # Extract data for C++ call
+        positions = self.atoms.get_positions()
+        atmtypes = self.atoms.get_atomic_numbers().astype(np.int32)
+        box = self.atoms.get_cell()
+
+        # Sanity check for box (potlib requires a valid box)
+        # NOTE(rg): Some potentials like LJ might work without a box if PBC is off,
+        # but potlib assumes a box exists for historical eOn reasons.
+        if np.all(np.abs(box) < 1e-6):
+            # Warn once if the box is effectively zero
+            warnings.warn(
+                "Unit cell is empty or zero-volume. pypotlib potentials typically "
+                "require a defined cell. Setting to default 100.0 * identity.",
+                UserWarning,
+            )
+            box = np.eye(3) * 100.0
+
+        # Call the C++ potential
+        # This call handles the RocksDB caching internally if configured.
         energy, forces = self.cpot(positions, atmtypes, box)
+
+        # Store results
+        # Potlib returns both; we store both regardless of which 'property' was asked.
         self.results["energy"] = energy
         self.results["forces"] = forces
diff --git a/pyproject.toml b/pyproject.toml
index d1b39a6..ae053fc 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -7,13 +7,6 @@ description = "Python bindings and ASE adapters for potlib"
 authors = [
     {name = "Rohit Goswami", email = "rog32@hi.is"},
 ]
-# These are only if ase integration is requested, consider a group
-dependencies = [
-    "numpy",
-    "ase>=3.22.1",
-    "cmcrameri>=1.8",
-    "matplotlib>=3.9.0.dev0",
-]
 requires-python = ">=3.9"
 readme = "README.md"
 license = {text = "MIT"}
@@ -52,9 +45,5 @@ all = {composite = ["lint pypotlib/"]}
 line-length = 80
 target-version = ['py310']
 
-[[tool.pdm.source]]
-name = "nightly-scientific-python"
-url = "https://pypi.anaconda.org/scientific-python-nightly-wheels/simple/"
-verify_ssl = true
-include_packages = ["scipy", "scipy-*", "numpy", "numpy-*", "matplotlib", "matplotlib-*"]
-exclude_packages = ["*"]
+[tool.meson-python.args]
+setup = ['-Dxxhash:cli=false']
diff --git a/subprojects/potlib.wrap b/subprojects/potlib.wrap
index 0518940..92e768f 100644
--- a/subprojects/potlib.wrap
+++ b/subprojects/potlib.wrap
@@ -1,7 +1,7 @@
 [wrap-git]
 directory=potlib
 url=https://github.com/TheochemUI/potlib.git
-revision=5d029b9
+revision=a588411477cd65e1acd2d1ea540689492a3a0568
 
 [provide]
 potlib=git
diff --git a/tests/test_cache.py b/tests/test_cache.py
new file mode 100644
index 0000000..b4473fc
--- /dev/null
+++ b/tests/test_cache.py
@@ -0,0 +1,143 @@
+import time
+
+import numpy as np
+import pytest
+from ase import Atoms
+
+from pypotlib import cpot
+from pypotlib.ase_adapters import PyPotLibCalc
+
+
+# Helper to create a random system
+def create_system(n_atoms=10):
+    positions = np.random.rand(n_atoms, 3) * 10.0
+    types = np.zeros(n_atoms, dtype=np.int32)
+    box = np.eye(3) * 20.0
+    return positions, types, box
+
+
+@pytest.fixture
+def clean_cache_path(tmp_path):
+    """Fixture to provide a clean path for the RocksDB cache."""
+    db_path = tmp_path / "pot_cache"
+    return str(db_path)
+
+
+def test_direct_cache_hit(clean_cache_path):
+    """Test that the cache returns the same result for identical inputs."""
+    cache = cpot.PotentialCache(clean_cache_path, True)
+    pot = cpot.LJPot()
+    pot.set_cache(cache)
+
+    pos, types, box = create_system()
+
+    e1, f1 = pot(pos, types, box)
+    e2, f2 = pot(pos, types, box)
+
+    assert e1 == pytest.approx(e2)
+    np.testing.assert_array_equal(f1, f2)
+
+
+def test_cache_persistence(clean_cache_path):
+    """Test that the cache persists across different Potential/Cache instances."""
+    pos, types, box = create_system()
+    expected_e = None
+
+    # Phase 1: Write to cache
+    def phase_one():
+        cache = cpot.PotentialCache(clean_cache_path, True)
+        pot = cpot.LJPot()
+        pot.set_cache(cache)
+        e, _ = pot(pos, types, box)
+        return e
+
+    expected_e = phase_one()
+
+    # Force garbage collection / object destruction logic by leaving function scope
+    # (Though in CPython refcounting handles this immediately)
+
+    # Phase 2: Read from cache (New instances)
+    def phase_two():
+        cache_new = cpot.PotentialCache(clean_cache_path, False)  # Open existing
+        pot_new = cpot.LJPot()
+        pot_new.set_cache(cache_new)
+
+        e_new, _ = pot_new(pos, types, box)
+        assert e_new == pytest.approx(expected_e)
+
+    phase_two()
+
+
+def test_ase_adapter_lifecycle(clean_cache_path):
+    """Test the ASE adapter correctly handles cache and internal state."""
+    cache = cpot.PotentialCache(clean_cache_path, True)
+    pot = cpot.LJPot()
+    pot.set_cache(cache)
+
+    atoms = Atoms(
+        "Ar2", positions=[[0, 0, 0], [0, 0, 2.5]], cell=[10, 10, 10], pbc=True
+    )
+
+    calc = PyPotLibCalc(pot)
+    atoms.calc = calc
+
+    # 1. Get Potential Energy (Triggers C++ calculation)
+    e1 = atoms.get_potential_energy()
+
+    # 2. Get Forces (Should hit ASE memory cache)
+    f1 = atoms.get_forces()
+    assert len(f1) == 2
+
+    # 3. Move atoms (Invalidates ASE memory cache)
+    atoms.positions[1, 2] = 3.0
+
+    # 4. Get New Energy (Triggers C++ calc, Miss C++ cache due to new pos)
+    e2 = atoms.get_potential_energy()
+    assert e2 != e1
+
+    # 5. Move atoms BACK (Invalidates ASE memory, but HITS C++ cache)
+    atoms.positions[1, 2] = 2.5
+    e3 = atoms.get_potential_energy()
+
+    assert e3 == pytest.approx(e1)
+
+
+def test_cache_sharing_between_calculators(clean_cache_path):
+    """Test multiple ASE calculators sharing the same underlying RocksDB."""
+    cache = cpot.PotentialCache(clean_cache_path, True)
+
+    pot1 = cpot.LJPot()
+    pot1.set_cache(cache)
+    pot2 = cpot.LJPot()
+    pot2.set_cache(cache)
+
+    atoms1 = Atoms("Ar", positions=[[0, 0, 0]], cell=[10, 10, 10])
+    atoms2 = Atoms("Ar", positions=[[0, 0, 0]], cell=[10, 10, 10])  # Identical state
+
+    atoms1.calc = PyPotLibCalc(pot1)
+    atoms2.calc = PyPotLibCalc(pot2)
+
+    # Calc 1 (Writes to DB)
+    e1 = atoms1.get_potential_energy()
+
+    # Calc 2 (Reads from DB)
+    start = time.time()
+    e2 = atoms2.get_potential_energy()
+    duration = time.time() - start
+
+    assert e1 == pytest.approx(e2)
+    # Sanity check for speed (cache hit should be instant)
+    assert duration < 1.0
+
+
+def test_ase_stress_warning():
+    """Verify that unsupported properties don't crash but raise appropriate errors."""
+    pot = cpot.LJPot()
+    calc = PyPotLibCalc(pot)
+    atoms = Atoms("Ar", positions=[[0, 0, 0]], cell=[10, 10, 10])
+    atoms.calc = calc
+
+    # ASE default behavior for unimplemented properties is raising PropertyNotImplementedError
+    # We check for generic Exception to cover that.
+    with pytest.raises(Exception):
+        atoms.get_stress()
diff --git a/towncrier.toml b/towncrier.toml
new file mode 100644
index 0000000..a1b838c
--- /dev/null
+++ b/towncrier.toml
@@ -0,0 +1,47 @@
+[tool.towncrier]
+directory = "docs/newsfragments"
+filename = "CHANGELOG.md"
+start_string = "<!-- towncrier release notes start -->\n"
+underlines = ["", "", ""]
+title_format = "## [{version}](https://github.com/theochemui/potlib/tree/{version}) - {project_date}"
+issue_format = "[#{issue}](https://github.com/theochemui/potlib/issues/{issue})"
+
+[[tool.towncrier.type]]
+directory = "security"
+name = "Security"
+showcontent = true
+
+[[tool.towncrier.type]]
+directory = "removed"
+name = "Removed"
+showcontent = true
+
+[[tool.towncrier.type]]
+directory = "deprecated"
+name = "Deprecated"
+showcontent = true
+
+[[tool.towncrier.type]]
+directory = "added"
+name = "Added"
+showcontent = true
+
+[[tool.towncrier.type]]
+directory = "dev"
+name = "Developer"
+showcontent = true
+
+[[tool.towncrier.type]]
+directory = "changed"
+name = "Changed"
+showcontent = true
+
+[[tool.towncrier.type]]
+directory = "fixed"
+name = "Fixed"
+showcontent = true
+
+[[tool.towncrier.type]]
+directory   = "misc"
+name        = "Miscellaneous"
+showcontent = true