Restrict generated API documentation

Cargo.toml

@@ -80,6 +80,7 @@ categories = ["science::computational-chemistry::electronic-structure", "command
 [[bin]]
 name = "rustiq"
 path = "src/main.rs"
+doc = false
 
 [features]
 default = ["online", "manpages", "completions"]

THIRD-PARTY-NOTICES.sha256

@@ -1 +1 @@
-fd10896a1c4a5a5be0dfdcabb49197b9fb5dc80a93d9e0e8a917ff746ca3169e  THIRD-PARTY-NOTICES.txt
+2fbcaed6277c0ee1532734dbf6474fea1965985e94c34c8fe07ab9ea0dbaf992  THIRD-PARTY-NOTICES.txt

crates/rustiq-core/src/hf/density_guess/one_electron.rs

@@ -25,7 +25,7 @@ impl<R: HfReference> DensityGuess<R> for OneElectron {
         h_core: &DMatrix<f64>,
         _basis: &Basis,
     ) -> Result<OrbitalGuess<R>, Self::Error> {
-        crate::debug_assert_is_symmetric!(h_core, 1e-8);
+        crate::math_utils::debug_assert_is_symmetric!(h_core, 1e-8);
         match self.perturbation {
             Some(perturbation) => {
                 perturb_fock_like_matrices(h_core, perturbation).map_err(Into::into)
@@ -101,7 +101,7 @@ mod tests {
         let density = scf.density_matrix;
 
         // Check that the density is symmetric
-        crate::debug_assert_is_symmetric!(&density, 1e-8);
+        crate::math_utils::debug_assert_is_symmetric!(&density, 1e-8);
 
         // AO densities are normalized in the overlap metric, not the Euclidean trace.
         let trace = (&density * basis.overlap_ints()).trace();

crates/rustiq-core/src/hf/scf_setup.rs

@@ -135,7 +135,7 @@ fn prepare_scf_setup_with_thresholds(
     let step_start = Instant::now();
     let overlap = builder.overlap();
     timings.overlap = step_start.elapsed();
-    crate::debug_assert_is_symmetric!(&overlap, 1e-8);
+    crate::math_utils::debug_assert_is_symmetric!(&overlap, 1e-8);
 
     progress(ScfSetupStep::OverlapOrthogonalizer);
     let step_start = Instant::now();

crates/rustiq-core/src/math_utils.rs

@@ -67,7 +67,6 @@ pub fn hermite(n: u64, PA: u32, QA: u32, p: f64, q: f64, f0: f64) -> f64 {
     f0 * hermite_classic(n, x)
 }
 
-#[macro_export]
 #[cfg(debug_assertions)]
 macro_rules! debug_assert_is_symmetric {
     ($matrix:expr, $tol:expr) => {{
@@ -98,12 +97,13 @@ macro_rules! debug_assert_is_symmetric {
     }};
 }
 
-#[macro_export]
 #[cfg(not(debug_assertions))]
 macro_rules! debug_assert_is_symmetric {
     ($matrix:expr, $tol:expr) => {{}};
 }
 
+pub(crate) use debug_assert_is_symmetric;
+
 #[cfg(test)]
 pub(crate) fn is_positive_definite(matrix: &DMatrix<f64>) -> bool {
     matrix
@@ -162,11 +162,12 @@ mod tests {
         #[cfg(debug_assertions)]
         {
             let mat = DMatrix::from_row_slice(2, 2, &[1.0, 2.0, 2.0, 1.0]);
-            crate::debug_assert_is_symmetric!(&mat, 1e-12); // Should not fail
+            crate::math_utils::debug_assert_is_symmetric!(&mat, 1e-12); // Should not fail
 
             let mat_non_sym = DMatrix::from_row_slice(2, 2, &[1.0, 3.0, 2.0, 1.0]); // Corrected to make it non-symmetric
-            let result =
-                std::panic::catch_unwind(|| crate::debug_assert_is_symmetric!(&mat_non_sym, 1e-12));
+            let result = std::panic::catch_unwind(|| {
+                crate::math_utils::debug_assert_is_symmetric!(&mat_non_sym, 1e-12);
+            });
             assert!(result.is_err(), "The matrix should not be symmetric");
         }
     }