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)

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

spectro/src/tests/bench.rs → 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;
 

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

spectro/src/lib.rs

@@ -1,4 +1,3 @@
-#![cfg_attr(test, feature(test))]
 #![allow(clippy::too_many_arguments, clippy::needless_range_loop)]
 
 use std::{

spectro/src/tests.rs

@@ -14,7 +14,6 @@ use std::ops::Sub;
 
 mod alphaa;
 mod alphas;
-mod bench;
 mod enrgy;
 mod force3;
 mod force4;

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}",