Add enthalpy to the comaprison

globus-labs · Nov 16, 2023 · 5862dd9 · 5862dd9
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diff --git a/notebooks/2_testing-fitting-strategies/run-all-dbs.sh b/notebooks/2_testing-fitting-strategies/run-all-dbs.sh
@@ -4,5 +4,5 @@ notebook=$1
 dbs=$(find ../1_explore-sampling-methods/data/ -name "caffeine_pm7_None*.db")
 for db in $dbs; do
   echo $db
-  papermill -p db_path "$db" -p max_size 5000 $notebook last.html
+  papermill -p db_path "$db" -p max_size 5000 $notebook last.ipynb
 done