Merge branch 'main' into update_thermo

Author: ssun30

.github/workflows/CI.yml

@@ -80,6 +80,11 @@ jobs:
           mamba info
           mamba list
 
+      - name: Make libtiff Symlink to Avoid Runner Bug
+        run: | # This action may need to be removed/adjusted in future runs.
+          if [ ! -f /usr/lib/x86_64-linux-gnu/libtiff.so.5 ] && [ -f /usr/lib/x86_64-linux-gnu/libtiff.so.6 ]; then sudo ln -s /usr/lib/x86_64-linux-gnu/libtiff.so.6 /usr/lib/x86_64-linux-gnu/libtiff.so.5; fi
+          find /usr/lib -name libtiff*
+
       # modify env variables as directed in the RMG installation instructions
       - name: Set Environment Variables
         run: |
@@ -130,7 +135,7 @@ jobs:
       # Upload Regression Results as Failed if above step failed
       - name: Upload Failed Results
         if: ${{ failure() && steps.regression-execution.conclusion == 'failure' }}
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         with:
           name: failed_regression_results
           path: |
@@ -139,7 +144,7 @@ jobs:
       # Upload Regression Results as Dynamic if Push to non-main Branch
       - name: Upload Results as Dynamic
         if: ${{ env.REFERENCE_JOB == 'false' }}
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         with:
           name: dynamic_regression_results
           path: |
@@ -269,14 +274,14 @@ jobs:
 
       - name: Upload regression summary artifact
        # the annotate workflow uses this artifact to add a comment to the PR
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         if : ${{ github.event_name == 'pull_request' }}
         with:
           name: regression_summary
           path: RMG-Py/summary.txt
 
       - name: Upload Comparison Results
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         with:
           name: regression_test_comparison_results
           path: |

input/kinetics/libraries/primaryH2O2/reactions.py

@@ -460,15 +460,17 @@
 
 entry(
     index=45,
-    label="H2 + O2 <=> O + H2O",
+    label="H2 + O2 => O + H2O",
+    reversible = False,
     kinetics=Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(69545, 'cal/mol'), T0=(1, 'K')),
     shortDesc=u"""[Konnov2015]""",
     longDesc=u"""Table 2, Reaction X2""",
 )
 
 entry(
     index=46,
-    label="H2 + O2 + O2 <=> HO2 + HO2",
+    label="H2 + O2 + O2 => HO2 + HO2",
+    reversible = False,
     kinetics=Arrhenius(A=(2e+17, 'cm^6/(mol^2*s)'), n=0, Ea=(25830, 'cal/mol'), T0=(1, 'K')),
     shortDesc=u"""[Konnov2015]""",
     longDesc=u"""Table 2, Reaction X3""",

input/quantum_corrections/data.py

@@ -544,6 +544,13 @@
         "C": -37.788504810868 + SOC["C"],
         "S": -397.666903000231 + SOC["S"],
     },
+    "LevelOfTheory(method='ccsd(t)f12',basis='augccpvtzf12',software='molpro')": {
+        'H': -0.499809811302 + SOC["H"],
+        'N': -54.51301792591 + SOC["N"],
+        'O': -74.970882177931 + SOC["O"],
+        'C': -37.776086428513 + SOC["C"],
+        'S': -397.649699183441 + SOC["S"],
+    },
     "LevelOfTheory(method='ccsd(t)f12',basis='augccpvqz',software='molpro')": {
         "H": -0.499949526073 + SOC["H"],
         "N": -54.529569719016 + SOC["N"],