Print full list of vibrational states (#315)

* Bump git2 from 0.18.3 to 0.19.0

Bumps [git2](https://github.com/rust-lang/git2-rs) from 0.18.3 to 0.19.0.
- [Changelog](https://github.com/rust-lang/git2-rs/blob/master/CHANGELOG.md)
- [Commits](rust-lang/git2-rs@git2-0.18.3...git2-0.19.0)

---
updated-dependencies:
- dependency-name: git2
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>

* Bump clap from 4.5.12 to 4.5.20

Bumps [clap](https://github.com/clap-rs/clap) from 4.5.12 to 4.5.20.
- [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-v4.5.12...clap_complete-v4.5.20)

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

Signed-off-by: dependabot[bot] <[email protected]>

* Bump serde_json from 1.0.121 to 1.0.132

Bumps [serde_json](https://github.com/serde-rs/json) from 1.0.121 to 1.0.132.
- [Release notes](https://github.com/serde-rs/json/releases)
- [Commits](serde-rs/json@v1.0.121...1.0.132)

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

Signed-off-by: dependabot[bot] <[email protected]>

* Bump nalgebra from 0.33.0 to 0.33.2

Bumps [nalgebra](https://github.com/dimforge/nalgebra) from 0.33.0 to 0.33.2.
- [Changelog](https://github.com/dimforge/nalgebra/blob/main/CHANGELOG.md)
- [Commits](https://github.com/dimforge/nalgebra/commits/v0.33.2)

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

Signed-off-by: dependabot[bot] <[email protected]>

* bump spectro

* set verbose to true to get full vibrational state output

* use die macro

* add assert_cmd and insta and add basic assert_cmd test for cart

* add cart snapshot

* update snapshot to ignore PID

* redact numerical results from cart snapshot

* use insta for config tests

* use test_case for config tests

* use local queue in normal.toml, set insta suffixes

to get reproducible ordering of snapshots

* add cart config case, update test.toml description to reflect sic

* move sic template to local queue

* add norm.toml as copy of normal without resume_hff, parameterize

run to cover the other coordinate types

* catch missing verbose for normals

thanks snapshot tests

* add new snapshots

* redact version and anpass residuals

* handle sic-specific redactions to make sure states are there

* set threads to 1 for run tests, debugging github hanging forever

* test threads 1

* too many dashes

* nocapture for more debugging hang

* also copy shared library

how has this been working so far??

* suffix

* deleted cache, update paths

* revert github debugging, mopac path was the problem

* give up on caching, download binary release

* fix curl flags

* set -xe on mopac install

* nocapture to debug again

* more debugging, can't find libmopac.so.2

* apparently we need even more .so files

---------

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

Author: ntBre

.github/workflows/test.yml

@@ -18,35 +18,27 @@ jobs:
       - uses: actions/checkout@v4
         with:
           submodules: true
+
       - name: Install ${{ matrix.toolchain }}
         uses: dtolnay/rust-toolchain@master
         with:
           toolchain: ${{ matrix.toolchain }}
+
       - name: cargo generate-lockfile
         if: hashFiles('Cargo.lock') == ''
         run: cargo generate-lockfile
-      - name: Cache mopac
-        id: cache-mopac
-        uses: actions/cache@v4
-        with:
-          path: |
-            mopac/build/mopac
-            mopac/build/libmopac.so.1
-          key: ${{ runner.os }}-build-mopac
+
       - name: install mopac
-        if: steps.cache-mopac.outputs.cache-hit != 'true'
-        run: |
-            sudo apt install -y python3 python3-numpy
-            git clone https://github.com/openmopac/mopac.git
-            cd mopac
-            mkdir build
-            cd build
-            cmake ..
-            make
-      - name: copy over mopac
         run: |
+            set -xe
+            curl -OL https://github.com/openmopac/mopac/releases/download/v23.0.2/mopac-23.0.2-linux.tar.gz
+            gunzip mopac-23.0.2-linux.tar.gz
+            tar xf mopac-23.0.2-linux.tar
             mkdir -p /opt/mopac
-            cp mopac/build/mopac /opt/mopac/.
-      # https://twitter.com/jonhoo/status/1571290371124260865
+            cp mopac-23.0.2-linux/bin/mopac /opt/mopac/.
+            cp mopac-23.0.2-linux/lib/*.so* /opt/mopac/.
+            ls /opt/mopac
+            ldd /opt/mopac/mopac
+
       - name: cargo test --locked
-        run: cargo test --locked --all-features --all-targets -- --include-ignored
+        run: cargo test --locked --all-features --all-targets -- --include-ignored --nocapture