From 6294c673587cfcb4f4229a64781c1b8b1139a4a1 Mon Sep 17 00:00:00 2001
From: Brent Westbrook <36778786+ntBre@users.noreply.github.com>
Date: Sat, 30 Nov 2024 15:32:28 -0500
Subject: [PATCH] Remove nightly requirement (#147)

* bump tensor

* move benchmarks to benches to avoid nightly requirement

* fix imports

* remove toolchain

* lint

* bench needs nightly

* remove allow(dead_code)
---
 Cargo.lock                                      | 4 ++--
 Makefile                                        | 2 +-
 spectro/{src/tests/bench.rs => benches/main.rs} | 9 ++++++++-
 spectro/rust-toolchain.toml                     | 2 --
 spectro/src/consts.rs                           | 3 +--
 spectro/src/lib.rs                              | 1 -
 spectro/src/tests.rs                            | 1 -
 spectro/src/utils.rs                            | 7 +++++--
 8 files changed, 17 insertions(+), 12 deletions(-)
 rename spectro/{src/tests/bench.rs => benches/main.rs} (92%)
 delete mode 100644 spectro/rust-toolchain.toml

diff --git a/Cargo.lock b/Cargo.lock
index 1e89a8f..112a53d 100644
--- a/Cargo.lock
+++ b/Cargo.lock
@@ -1,6 +1,6 @@
 # This file is automatically @generated by Cargo.
 # It is not intended for manual editing.
-version = 3
+version = 4
 
 [[package]]
 name = "anstream"
@@ -354,7 +354,7 @@ dependencies = [
 [[package]]
 name = "tensor"
 version = "0.1.0"
-source = "git+https://github.com/ntBre/tensor#c58afe5b120636db285bfc41787123d4cfef0130"
+source = "git+https://github.com/ntBre/tensor#b7331cbf697d51ce7fbf8d41de55229f0cfeaa77"
 dependencies = [
  "approx",
 ]
diff --git a/Makefile b/Makefile
index 28f35c5..06722e8 100644
--- a/Makefile
+++ b/Makefile
@@ -8,7 +8,7 @@ test:
 	cargo test --workspace ${TESTFLAGS} ${ARGS}
 
 bench:
-	cargo bench ${TESTFLAGS} ${ARGS}
+	cargo +nightly bench ${TESTFLAGS} ${ARGS}
 
 clippy:
 	cargo clippy --workspace --tests
diff --git a/spectro/src/tests/bench.rs b/spectro/benches/main.rs
similarity index 92%
rename from spectro/src/tests/bench.rs
rename to spectro/benches/main.rs
index 7491c41..5e08ac2 100644
--- a/spectro/src/tests/bench.rs
+++ b/spectro/benches/main.rs
@@ -1,4 +1,11 @@
-use super::*;
+#![feature(test)]
+
+use spectro::{
+    consts::FACT2,
+    load_fc2, load_fc3, load_fc4,
+    utils::{self, force3, force4, load_vec, to_wavenumbers},
+    Spectro,
+};
 
 extern crate test;
 
diff --git a/spectro/rust-toolchain.toml b/spectro/rust-toolchain.toml
deleted file mode 100644
index 271800c..0000000
--- a/spectro/rust-toolchain.toml
+++ /dev/null
@@ -1,2 +0,0 @@
-[toolchain]
-channel = "nightly"
\ No newline at end of file
diff --git a/spectro/src/consts.rs b/spectro/src/consts.rs
index cb63ce3..5f5b11b 100644
--- a/spectro/src/consts.rs
+++ b/spectro/src/consts.rs
@@ -10,7 +10,7 @@ pub(crate) const _A0: f64 = 0.52917706;
 /// says, the base energy unit is mdyne·Å, which is equal to an attojoule. A
 /// first derivative would be in units mdyne·Å/Å or mdyne, so a second
 /// derivative is mdyne/Å, and so on.
-pub(crate) const FACT2: f64 = 4.359813653 / (0.52917706 * 0.52917706);
+pub const FACT2: f64 = 4.359813653 / (0.52917706 * 0.52917706);
 
 pub(crate) const FUNIT3: f64 =
     4.359813653 / (0.52917706 * 0.52917706 * 0.52917706);
@@ -31,7 +31,6 @@ pub(crate) const ALAM: f64 = 4.0e-2 * (PI * PI * CL) / (PH * AVN);
 pub(crate) const CONST: f64 = 1.0e+02 * (PH * AVN) / (8.0e+00 * PI * PI * CL);
 
 /// planck's constant in atomic units?
-
 pub(crate) const PH: f64 = 6.626176;
 
 /// pre-computed sqrt of ALAM
diff --git a/spectro/src/lib.rs b/spectro/src/lib.rs
index 2fbba42..a2bef95 100644
--- a/spectro/src/lib.rs
+++ b/spectro/src/lib.rs
@@ -1,4 +1,3 @@
-#![cfg_attr(test, feature(test))]
 #![allow(clippy::too_many_arguments, clippy::needless_range_loop)]
 
 use std::{
diff --git a/spectro/src/tests.rs b/spectro/src/tests.rs
index c66d73e..b4909be 100644
--- a/spectro/src/tests.rs
+++ b/spectro/src/tests.rs
@@ -14,7 +14,6 @@ use std::ops::Sub;
 
 mod alphaa;
 mod alphas;
-mod bench;
 mod enrgy;
 mod force3;
 mod force4;
diff --git a/spectro/src/utils.rs b/spectro/src/utils.rs
index 0a8c9d7..d1caec0 100644
--- a/spectro/src/utils.rs
+++ b/spectro/src/utils.rs
@@ -144,7 +144,11 @@ pub fn to_wavenumbers(freqs: &Dvec) -> Dvec {
     )
 }
 
-pub(crate) fn load_vec<P>(infile: P) -> Vec<f64>
+/// Load a whitespace-separated vector from `infile`.
+///
+/// Panics if there is an error reading the file or parsing any of the entries
+/// as `f64`.
+pub fn load_vec<P>(infile: P) -> Vec<f64>
 where
     P: AsRef<Path> + std::fmt::Debug,
 {
@@ -337,7 +341,6 @@ pub fn make_funds(freq: &Dvec, nvib: usize, xcnst: &Dmat) -> Vec<f64> {
 }
 
 /// take a vec of energy: state pairs and print them in SPECTRO's format
-#[allow(dead_code)]
 pub(crate) fn print_vib_states(reng: &[f64], i1sts: &Vec<State>) {
     println!(
         "{:^10}{:^20}{:^20}{:>21}",