NEB and IRC tests and examples were updated

leeping · Nov 15, 2024 · b8a17f1 · b8a17f1
1 parent feab507
commit b8a17f1
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Showing 72 changed files with 6,739 additions and 2,176 deletions.
diff --git a/.github/workflows/test-pip.yml b/.github/workflows/test-pip.yml
@@ -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
@@ -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
 

diff --git a/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.log b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.log
diff --git a/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.tmp.tar.gz
diff --git a/...cn_hnc_irc/gaussian/start_irc.vdata_first → ...n/output.2024-11-13/start_irc.vdata_first b/...cn_hnc_irc/gaussian/start_irc.vdata_first → ...n/output.2024-11-13/start_irc.vdata_first
@@ -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