Improve Cargo package metadata and lints

.github/workflows/scientific-report.yml

@@ -67,12 +67,12 @@ jobs:
       - name: Run selected ERI Criterion benchmarks
         id: eri
         continue-on-error: true
-        run: cargo bench --features bench-support --bench eri_timings
+        run: cargo bench --features bench --bench eri_timings
 
       - name: Run selected MP2 Criterion benchmarks
         id: mp2
         continue-on-error: true
-        run: cargo bench --features bench-support --bench mp2_timings
+        run: cargo bench --features bench --bench mp2_timings
 
       - name: Generate performance report
         id: performance

Cargo.toml

@@ -3,13 +3,22 @@ members = ["crates/rustiq-core"]
 default-members = [".", "crates/rustiq-core"]
 resolver = "2"
 
+[workspace.package]
+authors = ["Mickaël Véril"]
+edition = "2021"
+license = "MIT OR Apache-2.0"
+repository = "https://github.com/mveril/RustiQ"
+homepage = "https://mveril.github.io/RustiQ/"
+keywords = ["quantum-chemistry", "electronic-structure", "hartree-fock", "mp2", "chemistry"]
+
 [workspace.lints.rust]
 unsafe_code = "deny"
 
 [workspace.lints.clippy]
 # Individual lint settings and local, documented exceptions override these groups.
 all = { level = "deny", priority = -1 }
 pedantic = { level = "deny", priority = -1 }
+cargo = { level = "deny", priority = -1 }
 unwrap_used = "deny"
 panic = "deny"
 panic_in_result_fn = "deny"
@@ -56,14 +65,17 @@ tokio = { version = "1", default-features = false }
 
 [package]
 name = "rustiq-chem"
-description = "The modern rust quantum chemistry software"
-authors = ["Mickaël Véril"]
+description = "A modern command-line application for quantum chemistry, written in Rust"
+authors.workspace = true
 version = "0.1.0-alpha.1.dev"
-edition = "2021"
-license = "MIT OR Apache-2.0"
-repository = "https://github.com/mveril/RustiQ"
-
-# See more keys and their definitions at https://doc.rust-lang.org/cargo/reference/manifest.html
+edition.workspace = true
+license.workspace = true
+repository.workspace = true
+homepage.workspace = true
+documentation = "https://mveril.github.io/RustiQ/"
+readme = "README.md"
+keywords.workspace = true
+categories = ["science::computational-chemistry::electronic-structure", "command-line-utilities"]
 
 [[bin]]
 name = "rustiq"
@@ -72,7 +84,7 @@ path = "src/main.rs"
 [features]
 default = ["online", "manpages", "completions"]
 online = ["rustiq-core/online", "dep:indicatif", "dep:tokio"]
-bench-support = ["rustiq-core/bench-support"]
+bench = ["rustiq-core/bench"]
 manpages = ["dep:clap_mangen"]
 completions = ["dep:clap_complete", "dep:clap_complete_nushell", "dep:sysinfo"]
 
@@ -123,22 +135,22 @@ temp-env.workspace = true
 [[bench]]
 name = "mp2_timings"
 harness = false
-required-features = ["bench-support"]
+required-features = ["bench"]
 
 [[bench]]
 name = "eri_timings"
 harness = false
-required-features = ["bench-support"]
+required-features = ["bench"]
 
 [[bench]]
 name = "eri_storage_allocation"
 harness = false
-required-features = ["bench-support"]
+required-features = ["bench"]
 
 [[bench]]
 name = "eri_storage_memory"
 harness = false
-required-features = ["bench-support"]
+required-features = ["bench"]
 
 [build-dependencies]
 bat = { workspace = true, features = ["build-assets"] }

THIRD-PARTY-NOTICES.sha256

@@ -1 +1 @@
-1019e261ed817234736bc7b4dd0aacb41ffcbbc1c89e66bd974592b651dec752  THIRD-PARTY-NOTICES.txt
+fd10896a1c4a5a5be0dfdcabb49197b9fb5dc80a93d9e0e8a917ff746ca3169e  THIRD-PARTY-NOTICES.txt

crates/rustiq-core/Cargo.toml

@@ -1,11 +1,16 @@
 [package]
 name = "rustiq-chem-core"
-description = "Reusable domain model and quantum chemistry implementation for RustiQ"
-authors = ["Mickaël Véril"]
+description = "A reusable Rust library for modern quantum chemistry software"
+authors.workspace = true
 version = "0.1.0-alpha.1.dev"
-edition = "2021"
-license = "MIT OR Apache-2.0"
-repository = "https://github.com/mveril/RustiQ"
+edition.workspace = true
+license.workspace = true
+repository.workspace = true
+homepage.workspace = true
+documentation = "https://docs.rs/rustiq-chem-core"
+readme = "README.md"
+keywords.workspace = true
+categories = ["science::computational-chemistry::electronic-structure"]
 
 # Preserve the Rust import name independently of the Cargo package name.
 [lib]
@@ -20,7 +25,7 @@ workspace = true
 [features]
 default = []
 online = ["dep:reqwest", "dep:tokio"]
-bench-support = []
+bench = []
 
 [dependencies]
 miette.workspace = true

crates/rustiq-core/README.md

@@ -0,0 +1,21 @@
+# RustiQ Core
+
+RustiQ Core is the reusable scientific library behind [RustiQ](https://github.com/mveril/RustiQ).
+It explores how Rust's strong typing, memory safety, and modularity can support
+quantum chemistry software, alongside numerical validation and performance.
+
+The library provides molecular and basis data, scientific configuration,
+calculation execution, and persistence. Runfile parsing and terminal output
+belong to the RustiQ application. The Cargo package is `rustiq-chem-core`;
+its Rust import name is `rustiq_core`.
+
+RustiQ is experimental. Independently validate results against established
+quantum chemistry packages before using them for research conclusions.
+
+- [API documentation](https://docs.rs/rustiq-chem-core)
+- [RustiQ manual](https://mveril.github.io/RustiQ/)
+- [Source, examples, and scientific validation](https://github.com/mveril/RustiQ)
+
+RustiQ-authored source is licensed under MIT OR Apache-2.0. See the
+[distribution terms](https://github.com/mveril/RustiQ/blob/main/DISTRIBUTION.md)
+for third-party licensing information.

crates/rustiq-core/src/basis/basis_store.rs

@@ -154,7 +154,7 @@ impl BasisStore {
     }
 
     /// Copies a basis file from another store into this store.
-    #[cfg(any(test, feature = "bench-support"))]
+    #[cfg(any(test, feature = "bench"))]
     #[allow(
         dead_code,
         reason = "Retained scientific helpers and representations support tests, benchmarks, or future internal use"
@@ -174,7 +174,7 @@ impl BasisStore {
     }
 
     /// Returns the package-local fixture basis store used by tests and benches.
-    #[cfg(any(test, feature = "bench-support"))]
+    #[cfg(any(test, feature = "bench"))]
     #[allow(
         dead_code,
         reason = "Retained scientific helpers and representations support tests, benchmarks, or future internal use"

crates/rustiq-core/src/eri.rs

@@ -7,9 +7,9 @@
 #[cfg(test)]
 use mendeleev::Element;
 use std::f64::consts::PI;
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 use std::sync::atomic::{AtomicU64, AtomicUsize, Ordering};
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 use std::time::{Duration, Instant};
 mod compact;
 pub use compact::CompactEri;
@@ -27,16 +27,16 @@ use thiserror::Error;
 const ERI_SELF_INTEGRAL_NEGATIVE_TOLERANCE: f64 = 1e-12;
 const COULOMB_CACHE_SMALLVEC_CAPACITY: usize = 128;
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 const CACHE_SIZE_BUCKET_LIMITS: [usize; 8] = [16, 32, 64, 128, 256, 512, 1024, usize::MAX];
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 static COULOMB_CACHE_SIZE_COUNT: AtomicU64 = AtomicU64::new(0);
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 static COULOMB_CACHE_SIZE_SUM: AtomicU64 = AtomicU64::new(0);
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 static COULOMB_CACHE_SIZE_MAX: AtomicUsize = AtomicUsize::new(0);
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 static COULOMB_CACHE_SIZE_BUCKETS: [AtomicU64; 8] = [
     AtomicU64::new(0),
     AtomicU64::new(0),
@@ -220,7 +220,7 @@ pub(crate) fn electron_repulsion_ints_with_threshold(
     ))
 }
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 #[allow(
     dead_code,
     reason = "Retained scientific helpers and representations support tests, benchmarks, or future internal use"
@@ -238,7 +238,7 @@ pub struct EriTimingBreakdown {
     pub coulomb_cache_sizes: CacheSizeStats,
 }
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 #[allow(
     dead_code,
     reason = "Retained scientific helpers and representations support tests, benchmarks, or future internal use"
@@ -252,7 +252,7 @@ pub struct CacheSizeStats {
     pub buckets: [(usize, u64); 8],
 }
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 #[allow(
     dead_code,
     reason = "Retained scientific helpers and representations support tests, benchmarks, or future internal use"
@@ -281,7 +281,7 @@ impl CacheSizeStats {
     }
 }
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 #[allow(
     dead_code,
     reason = "Retained scientific helpers and representations support tests, benchmarks, or future internal use"
@@ -292,7 +292,7 @@ pub fn electron_repulsion_ints_timed(
     electron_repulsion_ints_timed_with_observer(basis, |_, _| {})
 }
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 pub fn electron_repulsion_ints_timed_with_observer(
     basis: &Basis,
     mut observer: impl FnMut(&'static str, Duration),
@@ -498,7 +498,7 @@ fn compute_eri_pair_primitive(primitive_ab: &PairPrimitive, primitive_cd: &PairP
     2.0 * PI.powf(2.5) / (p * q * (p + q).sqrt()) * eri
 }
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 fn reset_coulomb_cache_size_stats() {
     COULOMB_CACHE_SIZE_COUNT.store(0, Ordering::Relaxed);
     COULOMB_CACHE_SIZE_SUM.store(0, Ordering::Relaxed);
@@ -508,7 +508,7 @@ fn reset_coulomb_cache_size_stats() {
     }
 }
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 fn record_coulomb_cache_size(len: usize) {
     COULOMB_CACHE_SIZE_COUNT.fetch_add(1, Ordering::Relaxed);
     COULOMB_CACHE_SIZE_SUM.fetch_add(len as u64, Ordering::Relaxed);
@@ -521,7 +521,7 @@ fn record_coulomb_cache_size(len: usize) {
     COULOMB_CACHE_SIZE_BUCKETS[bucket_index].fetch_add(1, Ordering::Relaxed);
 }
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 fn coulomb_cache_size_stats() -> CacheSizeStats {
     let mut buckets = [(0, 0); 8];
     for (index, limit) in CACHE_SIZE_BUCKET_LIMITS.iter().copied().enumerate() {
@@ -648,7 +648,7 @@ impl CoulombAuxiliaryCache {
             * (u_max as usize + 1)
             * (v_max as usize + 1)
             * (n_max as usize + 1);
-        #[cfg(feature = "bench-support")]
+        #[cfg(feature = "bench")]
         record_coulomb_cache_size(len);
         let mut values = SmallVec::new();
         values.resize(len, f64::NAN);

crates/rustiq-core/src/lib.rs

@@ -89,7 +89,7 @@ pub(crate) mod resources;
 #[deny(clippy::doc_markdown)]
 pub(crate) mod test_utils;
 
-#[cfg(feature = "bench-support")]
+#[cfg(feature = "bench")]
 #[deny(clippy::doc_markdown)]
 pub mod bench_support {
     pub use crate::basis::BasisStore;