theochem · dhruvch12 · Mar 25, 2026 · Mar 25, 2026 · Apr 15, 2026
diff --git a/.github/workflows/build_wheels.yml b/.github/workflows/build_wheels.yml
@@ -0,0 +1,30 @@
+name: GBasis Build Wheels Prototype
+
+on:
+  workflow_dispatch:
+
+jobs:
+  build_wheels:
+    name: Build wheels on ubuntu-latest
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Build wheels
+        uses: pypa/cibuildwheel@v2.22.0
+        env:
+          CIBW_BUILD: cp311-manylinux_x86_64
+          CIBW_BUILD_VERBOSITY: 1
+          CIBW_BEFORE_ALL: >
+            yum install -y cmake git &&
+            git clone https://github.com/sunqm/libcint.git &&
+            cd libcint &&
+            mkdir build && cd build &&
+            cmake -DCMAKE_INSTALL_PREFIX=/usr .. &&
+            make && make install
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: gbasis-wheels
+          path: ./wheelhouse/*.whl
diff --git a/gbasis/__init__.py b/gbasis/__init__.py
@@ -1 +1,4 @@
 """Module for evaluating, differentiating, and integrating Gaussian functions."""
+
+from .wrapper_iodata import from_iodata
+from .wrapper_pyscf import from_pyscf
diff --git a/gbasis/wrappers.py → gbasis/wrapper_iodata.py b/gbasis/wrappers.py → gbasis/wrapper_iodata.py
@@ -1,7 +1,6 @@
-"""Module for interfacing to other quantum chemistry packages."""
+"""Module for interfacing to the IOData quantum chemistry package."""
 
 import numpy as np
-
 from gbasis.contractions import GeneralizedContractionShell
 
 CONVENTIONS_LIBCINT = {
@@ -14,78 +13,22 @@
     (2, "c"): ["xx", "xy", "xz", "yy", "yz", "zz"],
     (3, "c"): ["xxx", "xxy", "xxz", "xyy", "xyz", "xzz", "yyy", "yyz", "yzz", "zzz"],
     (4, "c"): [
-        "xxxx",
-        "xxxy",
-        "xxxz",
-        "xxyy",
-        "xxyz",
-        "xxzz",
-        "xyyy",
-        "xyyz",
-        "xyzz",
-        "xzzz",
-        "yyyy",
-        "yyyz",
-        "yyzz",
-        "yzzz",
-        "zzzz",
+        "xxxx", "xxxy", "xxxz", "xxyy", "xxyz", "xxzz", "xyyy", "xyyz", "xyzz",
+        "xzzz", "yyyy", "yyyz", "yyzz", "yzzz", "zzzz",
     ],
     (5, "c"): [
-        "xxxxx",
-        "xxxxy",
-        "xxxxz",
-        "xxxyy",
-        "xxxyz",
-        "xxxzz",
-        "xxyyy",
-        "xxyyz",
-        "xxyzz",
-        "xxzzz",
-        "xyyyy",
-        "xyyyz",
-        "xyyzz",
-        "xyzzz",
-        "xzzzz",
-        "yyyyy",
-        "yyyyz",
-        "yyyzz",
-        "yyzzz",
-        "yzzzz",
-        "zzzzz",
+        "xxxxx", "xxxxy", "xxxxz", "xxxyy", "xxxyz", "xxxzz", "xxyyy", "xxyyz",
+        "xxyzz", "xxzzz", "xyyyy", "xyyyz", "xyyzz", "xyzzz", "xzzzz", "yyyyy",
+        "yyyyz", "yyyzz", "yyzzz", "yzzzz", "zzzzz",
     ],
     (6, "c"): [
-        "xxxxxx",
-        "xxxxxy",
-        "xxxxxz",
-        "xxxxyy",
-        "xxxxyz",
-        "xxxxzz",
-        "xxxyyy",
-        "xxxyyz",
-        "xxxyzz",
-        "xxxzzz",
-        "xxyyyy",
-        "xxyyyz",
-        "xxyyzz",
-        "xxyzzz",
-        "xxzzzz",
-        "xyyyyy",
-        "xyyyyz",
-        "xyyyzz",
-        "xyyzzz",
-        "xyzzzz",
-        "xzzzzz",
-        "yyyyyy",
-        "yyyyyz",
-        "yyyyzz",
-        "yyyzzz",
-        "yyzzzz",
-        "yzzzzz",
-        "zzzzzz",
+        "xxxxxx", "xxxxxy", "xxxxxz", "xxxxyy", "xxxxyz", "xxxxzz", "xxxyyy",
+        "xxxyyz", "xxxyzz", "xxxzzz", "xxyyyy", "xxyyyz", "xxyyzz", "xxyzzz",
+        "xxzzzz", "xyyyyy", "xyyyyz", "xyyyzz", "xyyzzz", "xyzzzz", "xzzzzz",
+        "yyyyyy", "yyyyyz", "yyyyzz", "yyyzzz", "yyzzzz", "yzzzzz", "zzzzzz",
     ],
 }
 
-
 def from_iodata(mol):
     """Return basis set stored within the `IOData` instance in `iodata`.
 
@@ -254,66 +197,4 @@ def permutation_libcint(self):
             )
         )
 
-    return basis
-
-
-def from_pyscf(mol):
-    """Return basis set stored within the `Mole` instance in `pyscf`.
-
-    Parameters
-    ----------
-    mol : pyscf.gto.mole.Mole
-        `Mole` object in `pyscf`.
-
-    Returns
-    -------
-    basis : tuple of gbasis.contraciton.GeneralizedContractionShell
-        Contractions for each atom.
-        Contractions are ordered by the atom first, then the contractions as ordered in `pyscf`.
-
-    Raises
-    ------
-    ValueError
-        If `mol` is not a `pyscf.gto.mole.Mole` instance.
-
-    Notes
-    -----
-    This function touches the internal components of `pyscf`, which may or may not be documented.
-    This function will break as soon as the internal components change. If so, please raise an issue
-    at https://github.com/theochem/gbasis. It is supported for, at least, `pyscf` version 1.6.1.
-
-    """
-    # pylint: disable=W0212
-    if not (mol.__class__.__name__ == "Mole" and hasattr(mol, "_basis")):
-        raise ValueError("`mol` must be a `pyscf.gto.mole.Mole` instance.")
-
-    # assign the coordinate types (which can be either Cartesian or Spherical)
-    # it seems like pyscf does not support mixed "cartesian" and "spherical" basis.
-    coord_types = "cartesian" if mol.cart else "spherical"
-
-    class PyscfShell(GeneralizedContractionShell):
-        """Shell object that is compatible with gbasis' shell object.
-
-        See `gbasis.contractions.GeneralizedContractionShell` for the documentation.
-
-        """
-
-        @property
-        def angmom_components_sph(self):
-            """Return the ordering of the magnetic quantum numbers for the given angmom in pyscf."""
-            if self.angmom == 1:
-                return ("c1", "s1", "c0")
-            return super().angmom_components_sph
-
-    basis = []
-    for atom, coord in mol._atom:
-        basis_info = mol._basis[atom]
-
-        for shell in basis_info:
-            angmom = shell[0]
-            exps_coeffs = np.vstack(shell[1:])
-            exps = np.array(exps_coeffs[:, 0])
-            coeffs = np.array(exps_coeffs[:, 1:])
-            basis.append(PyscfShell(angmom, np.array(coord), coeffs, exps, coord_types))
-
-    return tuple(basis)
+    return basis
diff --git a/gbasis/wrapper_pyscf.py b/gbasis/wrapper_pyscf.py
@@ -0,0 +1,65 @@
+"""Module for interfacing to the PySCF quantum chemistry package."""
+
+import numpy as np
+from gbasis.contractions import GeneralizedContractionShell
+
+def from_pyscf(mol):
+    """Return basis set stored within the `Mole` instance in `pyscf`.
+
+    Parameters
+    ----------
+    mol : pyscf.gto.mole.Mole
+        `Mole` object in `pyscf`.
+
+    Returns
+    -------
+    basis : tuple of gbasis.contraciton.GeneralizedContractionShell
+        Contractions for each atom.
+        Contractions are ordered by the atom first, then the contractions as ordered in `pyscf`.
+
+    Raises
+    ------
+    ValueError
+        If `mol` is not a `pyscf.gto.mole.Mole` instance.
+
+    Notes
+    -----
+    This function touches the internal components of `pyscf`, which may or may not be documented.
+    This function will break as soon as the internal components change. If so, please raise an issue
+    at https://github.com/theochem/gbasis. It is supported for, at least, `pyscf` version 1.6.1.
+
+    """
+    # pylint: disable=W0212
+    if not (mol.__class__.__name__ == "Mole" and hasattr(mol, "_basis")):
+        raise ValueError("`mol` must be a `pyscf.gto.mole.Mole` instance.")
+
+    # assign the coordinate types (which can be either Cartesian or Spherical)
+    # it seems like pyscf does not support mixed "cartesian" and "spherical" basis.
+    coord_types = "cartesian" if mol.cart else "spherical"
+
+    class PyscfShell(GeneralizedContractionShell):
+        """Shell object that is compatible with gbasis' shell object.
+
+        See `gbasis.contractions.GeneralizedContractionShell` for the documentation.
+
+        """
+
+        @property
+        def angmom_components_sph(self):
+            """Return the ordering of the magnetic quantum numbers for the given angmom in pyscf."""
+            if self.angmom == 1:
+                return ("c1", "s1", "c0")
+            return super().angmom_components_sph
+
+    basis = []
+    for atom, coord in mol._atom:
+        basis_info = mol._basis[atom]
+
+        for shell in basis_info:
+            angmom = shell[0]
+            exps_coeffs = np.vstack(shell[1:])
+            exps = np.array(exps_coeffs[:, 0])
+            coeffs = np.array(exps_coeffs[:, 1:])
+            basis.append(PyscfShell(angmom, np.array(coord), coeffs, exps, coord_types))
+
+    return tuple(basis)
diff --git a/tests/test_libcint.py b/tests/test_libcint.py
@@ -25,7 +25,7 @@
 from gbasis.integrals.point_charge import point_charge_integral
 
 from gbasis.parsers import make_contractions, parse_nwchem
-from gbasis.wrappers import from_iodata
+from gbasis.wrapper_iodata import from_iodata
 
 from utils import find_datafile
 

diff --git a/tests/test_wrappers.py b/tests/test_wrappers.py
@@ -2,7 +2,8 @@
 
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.parsers import make_contractions, parse_nwchem
-from gbasis.wrappers import from_iodata, from_pyscf
+from gbasis.wrapper_iodata import from_iodata
+from gbasis.wrapper_pyscf import from_pyscf
 import numpy as np
 import pytest
 from utils import find_datafile