Exit before reference energy calculation if the geometry isn't XYZ (a…

…nd merge dependabot PRs) (#326)

* Bump rustc-hash from 2.0.0 to 2.1.0

Bumps [rustc-hash](https://github.com/rust-lang/rustc-hash) from 2.0.0 to 2.1.0.
- [Changelog](https://github.com/rust-lang/rustc-hash/blob/master/CHANGELOG.md)
- [Commits](rust-lang/rustc-hash@v2.0.0...v2.1.0)

---
updated-dependencies:
- dependency-name: rustc-hash
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>

* Bump clap from 4.5.20 to 4.5.23

Bumps [clap](https://github.com/clap-rs/clap) from 4.5.20 to 4.5.23.
- [Release notes](https://github.com/clap-rs/clap/releases)
- [Changelog](https://github.com/clap-rs/clap/blob/master/CHANGELOG.md)
- [Commits](clap-rs/clap@clap_complete-v4.5.20...clap_complete-v4.5.23)

---
updated-dependencies:
- dependency-name: clap
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>

* Bump serde from 1.0.204 to 1.0.216

Bumps [serde](https://github.com/serde-rs/serde) from 1.0.204 to 1.0.216.
- [Release notes](https://github.com/serde-rs/serde/releases)
- [Commits](serde-rs/serde@v1.0.204...v1.0.216)

---
updated-dependencies:
- dependency-name: serde
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>

* Bump libc from 0.2.167 to 0.2.169

Bumps [libc](https://github.com/rust-lang/libc) from 0.2.167 to 0.2.169.
- [Release notes](https://github.com/rust-lang/libc/releases)
- [Changelog](https://github.com/rust-lang/libc/blob/0.2.169/CHANGELOG.md)
- [Commits](rust-lang/libc@0.2.167...0.2.169)

---
updated-dependencies:
- dependency-name: libc
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>

* bail out before ref_energy if the geometry isn't XYZ

this is a somewhat minor improvement for users because they won't have to wait
for the reference energy (which can take a while for high levels of theory) just
to find out that the QFF can't proceed. closes #321

---------

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>

Cargo.toml

@@ -7,7 +7,7 @@ edition = "2021"
 
 [dependencies]
 intder = { git = "https://github.com/ntBre/intder" }
-libc = "0.2.155"
+libc = "0.2.169"
 nalgebra = "0.33.2"
 psqs = { git = "https://github.com/ntBre/psqs" }
 rust-anpass = { git = "https://github.com/ntBre/rust-anpass" }
@@ -17,8 +17,8 @@ spectro = { git = "https://github.com/ntBre/spectro" }
 symm = { git = "https://github.com/ntBre/symm" }
 taylor = { git = "https://github.com/ntBre/taylor" }
 toml = "0.8.10"
-rustc-hash = "2.0.0"
-clap = { version = "4.5.20", features = ["derive"] }
+rustc-hash = "2.1.0"
+clap = { version = "4.5.23", features = ["derive"] }
 env_logger = "0.11.3"
 log = "0.4.22"
 

src/coord_type/cart.rs

@@ -12,7 +12,7 @@ use spectro::{Output, Spectro};
 use symm::{Molecule, PointGroup};
 
 use crate::{
-    config::Config, coord_type::CHK_NAME, make_check, optimize, ref_energy,
+    config::Config, coord_type::CHK_NAME, die, make_check, optimize, ref_energy,
 };
 
 use super::{
@@ -258,6 +258,9 @@ impl Cart {
             };
             (Geom::Xyz(cart), res.energy)
         } else {
+            if !config.geometry.is_xyz() {
+                die!("expected an XYZ geometry, not Zmat");
+            }
             let ref_energy = ref_energy(
                 queue,
                 config.geometry.clone(),