Try forcing xtb to be 6.4.1

zadorlab · Mar 1, 2024 · 22a46e0 · 22a46e0
1 parent 59c0e6a
commit 22a46e0
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/environment.yml b/environment.yml
@@ -16,7 +16,7 @@ dependencies:
   - anaconda::glpk
   - fireworks
   - jax <=0.2.28
-  - xtb >=6.4.1
+  - xtb =6.4.1
   - xtb-python >=20.2
   - rmgmolecule
   - acat