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Tests and examples for NEB and IRC were updated #209

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Tests and examples for NEB and IRC were updated #209

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4 changes: 2 additions & 2 deletions .github/workflows/test-pip.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@ jobs:
runs-on: ubuntu-latest
strategy:
matrix:
python-version: [ "3.7", "3.8", "3.9", "3.10", "3.11", "3.12" ]
python-version: [ "3.7", "3.8", "3.9", "3.10", "3.11", "3.12", "3.13"]

steps:
- uses: actions/checkout@v3
Expand All @@ -34,7 +34,7 @@ jobs:

# rdkit: PyPi only supplies it for 3.7-3.11
- name: Install rdkit
if: matrix.python-version != '3.12'
if: matrix.python-version < '3.12'
run: |
pip install rdkit

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449 changes: 449 additions & 0 deletions examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.log
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16 changes: 8 additions & 8 deletions ...cn_hnc_irc/gaussian/start_irc.vdata_first → ...n/output.2024-11-13/start_irc.vdata_first
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Original file line number Diff line number Diff line change
Expand Up @@ -53,17 +53,17 @@ Iteration 0 Energy -92.24604266
N -0.6393457902 0.4205365638 0.0052498438
H 0.7532976101 0.2173493463 -0.0090384631

-1215.858933
-1215.858981
-0.043293 -0.081607 0.000849
0.075287 0.009576 -0.000867
-0.530324 0.839319 0.001930

2126.655388
-0.335109 0.647241 0.000681
2126.655485
-0.335109 0.647242 0.000681
0.302446 -0.563902 -0.000708
-0.209774 0.123745 0.001723
-0.209773 0.123745 0.001723

2451.859833
-0.057515 -0.023525 0.000737
-0.012776 -0.015886 0.000213
0.862859 0.501058 -0.011742
2451.859772
0.057515 0.023525 -0.000737
0.012776 0.015886 -0.000213
-0.862859 -0.501058 0.011742
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