Exit before reference energy calculation if the geometry isn't XYZ (and merge dependabot PRs) #326
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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>
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>
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>
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>
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
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