Misc fixes

cyllab · Dec 7, 2022 · d75a79e · d75a79e
1 parent 41458a0
commit d75a79e
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Showing 3 changed files with 4 additions and 3 deletions.
diff --git a/ccinput/constants.py b/ccinput/constants.py
@@ -182,7 +182,7 @@ class CalcType(Enum):
     "ethanol": [],
     "isoquinoline": [],
     "quinoline": [],
-    "dichloroethane": [],
+    "dichloroethane": ["12dichloroethane"],
     "carbontetrachloride": ["ccl4", "carbontetrachloride"],
     "chlorobenzene": ["phcl"],
     "nitromethane": ["meno2"],

diff --git a/ccinput/drivers/pysis.py b/ccinput/drivers/pysis.py
@@ -47,7 +47,7 @@ class PysisDriver:
 
     def __init__(self, calc):
         self.calc = calc
-        self.command_line = "pysis calc.inp"
+        self.command = "pysis calc.inp"
 
         self.input_file = ""
 

diff --git a/ccinput/utilities.py b/ccinput/utilities.py
@@ -227,7 +227,8 @@ def get_abs_solvent(solvent):
     for solv in SYN_SOLVENTS:
         if _solvent in SYN_SOLVENTS[solv] or _solvent == solv:
             return solv
-    raise InvalidParameter(f"Unknown solvent: '{solvent}'")
+    warn(f"Unknown solvent: '{solvent}'")
+    return solv
 
 
 def is_exchange_correlation_combination(method):