Merge pull request #99 from nlesc-nano/devel

Fixed an issue where custom forcefield settings are not properly parsed
nlesc-nano · Apr 3, 2020 · da10e7e · da10e7e
2 parents 945ebb4 + b1c7e26
commit da10e7e
Showing 1 changed file with 0 additions and 2 deletions.
diff --git a/CAT/data_handling/validate_input.py b/CAT/data_handling/validate_input.py
@@ -116,8 +116,6 @@ def validate_input(s: Settings) -> None:
         s.optional.ligand.crs = crs_schema.validate(crs)
     if s.optional.qd.optimize:
         s.optional.qd.optimize = qd_opt_schema.validate(s.optional.qd.optimize)
-        if s.optional.qd.optimize.job1 is not AMSJob:
-            s.optional.qd.optimize.s1 = Settings()
 
     if s.optional.qd.dissociate:
         s.optional.qd.dissociate = bde_schema.validate(s.optional.qd.dissociate)