XTB 6.3.3

Since we updated numpy on the arc_env, it allowed us inadvertently to update our xtb to 6.6.0 which means we were not writing the correct input file for xtb anymore (STILL TO BE ASSESSED) Thus, we need to revert our xtb_env to 6.3.3 for the time being
ReactionMechanismGenerator · May 13, 2023 · 04c37b6 · 04c37b6
1 parent 5b002a1
commit 04c37b6
Showing 1 changed file with 6 additions and 2 deletions.
diff --git a/devtools/install_xtb.sh b/devtools/install_xtb.sh
@@ -38,6 +38,10 @@ else
     conda activate xtb_env
 fi
 
-$COMMAND_PKG install -c conda-forge xtb -y
+# Install xtb
+$COMMAND_PKG install -n xtb_env -c conda-forge  xtb=6.3.3 -y
+
+# Install pyyaml
 $COMMAND_PKG install -c anaconda pyyaml -y
-$COMMAND_PKG activate base
+
+$COMMAND_PKG deactivate