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Print full list of vibrational states #315

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merged 39 commits into from
Dec 2, 2024
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a9c3c44
Bump git2 from 0.18.3 to 0.19.0
dependabot[bot] Jun 14, 2024
15dbd78
Bump clap from 4.5.12 to 4.5.20
dependabot[bot] Oct 9, 2024
6486708
Bump serde_json from 1.0.121 to 1.0.132
dependabot[bot] Oct 21, 2024
1c476c5
Bump nalgebra from 0.33.0 to 0.33.2
dependabot[bot] Oct 30, 2024
1baa424
bump spectro
ntBre Nov 30, 2024
7c913ec
set verbose to true to get full vibrational state output
ntBre Nov 30, 2024
254566c
use die macro
ntBre Nov 30, 2024
455310e
add assert_cmd and insta and add basic assert_cmd test for cart
ntBre Nov 30, 2024
7dad4b0
add cart snapshot
ntBre Nov 30, 2024
7ac849a
update snapshot to ignore PID
ntBre Nov 30, 2024
ec63c82
redact numerical results from cart snapshot
ntBre Nov 30, 2024
486237b
use insta for config tests
ntBre Dec 1, 2024
4266b5c
use test_case for config tests
ntBre Dec 1, 2024
3860882
use local queue in normal.toml, set insta suffixes
ntBre Dec 1, 2024
3f1fb1f
add cart config case, update test.toml description to reflect sic
ntBre Dec 1, 2024
fc0dfe9
move sic template to local queue
ntBre Dec 1, 2024
8b46fd7
add norm.toml as copy of normal without resume_hff, parameterize
ntBre Dec 1, 2024
3df5fc0
catch missing verbose for normals
ntBre Dec 1, 2024
41dd39a
add new snapshots
ntBre Dec 1, 2024
9f634cc
redact version and anpass residuals
ntBre Dec 1, 2024
022e513
handle sic-specific redactions to make sure states are there
ntBre Dec 1, 2024
4259a4a
set threads to 1 for run tests, debugging github hanging forever
ntBre Dec 1, 2024
7f100e9
test threads 1
ntBre Dec 1, 2024
26ecf3b
too many dashes
ntBre Dec 1, 2024
831b551
nocapture for more debugging hang
ntBre Dec 1, 2024
3cdd725
also copy shared library
ntBre Dec 1, 2024
771be07
suffix
ntBre Dec 1, 2024
58ca074
deleted cache, update paths
ntBre Dec 1, 2024
cfc4512
revert github debugging, mopac path was the problem
ntBre Dec 1, 2024
e3e8853
give up on caching, download binary release
ntBre Dec 1, 2024
46d02c0
fix curl flags
ntBre Dec 1, 2024
f21fd9a
set -xe on mopac install
ntBre Dec 1, 2024
b99e716
nocapture to debug again
ntBre Dec 1, 2024
36ee907
more debugging, can't find libmopac.so.2
ntBre Dec 1, 2024
83adf33
apparently we need even more .so files
ntBre Dec 1, 2024
f898489
Merge remote-tracking branch 'origin/dependabot/cargo/nalgebra-0.33.2…
ntBre Dec 2, 2024
5349aab
Merge remote-tracking branch 'origin/dependabot/cargo/serde_json-1.0.…
ntBre Dec 2, 2024
7021397
Merge remote-tracking branch 'origin/dependabot/cargo/clap-4.5.20' in…
ntBre Dec 2, 2024
4f184ae
Merge remote-tracking branch 'origin/dependabot/cargo/git2-0.19.0' in…
ntBre Dec 2, 2024
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34 changes: 13 additions & 21 deletions .github/workflows/test.yml
Original file line number Diff line number Diff line change
Expand Up @@ -16,35 +16,27 @@ 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
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