move mopac tests to snapshots and avoid using /tmp directly

also update some parts of the API to use Path instead of &str everywhere

Author: ntBre

Cargo.lock

@@ -18,6 +18,7 @@ taylor = { path = "crates/taylor" }
 # anyway
 tensor = { git = "https://github.com/ntBre/tensor" }
 
+anyhow = "1.0.97"
 approx = "0.5.1"
 assert_cmd = "2.0.16"
 clap = { version = "4.5.31", features = ["derive"] }

Cargo.toml

@@ -6,6 +6,7 @@ edition.workspace = true
 [dependencies]
 symm = { workspace = true }
 
+anyhow = { workspace = true }
 jiff = { workspace = true }
 libc = { workspace = true }
 log = { workspace = true }

crates/psqs/Cargo.toml

@@ -9,6 +9,7 @@ use std::collections::hash_map::DefaultHasher;
 use std::fs::{read_to_string, File};
 use std::hash::{Hash, Hasher};
 use std::io::{BufRead, BufReader, Write};
+use std::path::Path;
 use std::sync::OnceLock;
 
 /// kcal/mol per hartree
@@ -250,11 +251,12 @@ impl Mopac {
     }
 
     /// write the `params` to `filename`
-    pub fn write_params(params: &Params, filename: &str) {
-        let mut file = match File::create(filename) {
+    pub fn write_params(params: &Params, path: impl AsRef<Path>) {
+        let path = path.as_ref();
+        let mut file = match File::create(path) {
             Ok(f) => f,
             Err(e) => {
-                eprintln!("failed to create {filename} with {e}");
+                eprintln!("failed to create {path:?} with {e}");
                 std::process::exit(1);
             }
         };