From 575c3f559d057a216d976c6381f08316922bb3cb Mon Sep 17 00:00:00 2001
From: Toon Verstraelen <Toon.Verstraelen@UGent.be>
Date: Mon, 26 Feb 2024 15:58:24 -0500
Subject: [PATCH] Update for recent gbasis and grid API changes

---
 examples/horton3/runall.sh       | 2 +-
 src/denspart/adapters/horton3.py | 8 ++++----
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/examples/horton3/runall.sh b/examples/horton3/runall.sh
index 27b026f..983d3f6 100755
--- a/examples/horton3/runall.sh
+++ b/examples/horton3/runall.sh
@@ -17,7 +17,7 @@
 # You should have received a copy of the GNU General Public License
 # along with this program; if not, see <http://www.gnu.org/licenses/>
 # --
-
+set -e
 denspart-from-horton3 h2o_sto3g.fchk density.npz
 denspart density.npz results.npz
 denspart-write-extxyz results.npz results.xyz
diff --git a/src/denspart/adapters/horton3.py b/src/denspart/adapters/horton3.py
index 6dad777..1e67094 100644
--- a/src/denspart/adapters/horton3.py
+++ b/src/denspart/adapters/horton3.py
@@ -116,7 +116,7 @@ def _setup_grid(atnums, atcoords, nrad, nang, store_atgrids):
     becke._radii[54] = 3.5
     oned = GaussChebyshev(nrad)
     rgrid = BeckeRTransform(1e-4, 1.5).transform_1d_grid(oned)
-    grid = MolGrid.from_size(atnums, atcoords, rgrid, nang, becke, store=store_atgrids)
+    grid = MolGrid.from_size(atnums, atcoords, nang, rgrid, becke, store=store_atgrids)
     assert np.isfinite(grid.points).all()
     assert np.isfinite(grid.weights).all()
     assert (grid.weights >= 0).all()
@@ -154,7 +154,7 @@ def _compute_stuff(iodata, points, gradient, orbitals, chunk_size):
             )
         coeffs, occs = iodata.mo.coeffs, iodata.mo.occs
         one_rdm = np.dot(coeffs * occs, coeffs.T)
-    basis, coord_types = from_iodata(iodata)
+    basis = from_iodata(iodata)
 
     # Prepare result dictionary.
     result = {"density": np.zeros(len(points))}
@@ -179,12 +179,12 @@ def _compute_stuff(iodata, points, gradient, orbitals, chunk_size):
         print(f"Computing stuff: {istart} ... {iend} / {len(points)}")
         # Basis functions are computed upfront for efficiency.
         print("  basis")
-        basis_grid = evaluate_basis(basis, points[istart:iend], coord_type=coord_types)
+        basis_grid = evaluate_basis(basis, points[istart:iend])
         if gradient:
             print("  basis_gradient")
             basis_gradient_grid = np.array(
                 [
-                    evaluate_deriv_basis(basis, points[istart:iend], orders, coord_type=coord_types)
+                    evaluate_deriv_basis(basis, points[istart:iend], orders)
                     for orders in np.identity(3, dtype=int)
                 ]
             )