ORCA bug really fixed and version pushed

sheepforce · Oct 24, 2019 · 0d47a5e · 0d47a5e
1 parent 45c79b9
commit 0d47a5e
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Showing 3 changed files with 10 additions and 8 deletions.
diff --git a/Exckel.cabal b/Exckel.cabal
@@ -4,10 +4,10 @@ cabal-version: 1.12
 --
 -- see: https://github.com/sol/hpack
 --
--- hash: 548bcff919a40461ad48819f5312495076b027cd08872faa174e08cc3bcdb8d5
+-- hash: 1b22809e8d22480f2cf12e8d8a707b77d09e6f4774dced0a2b92f00552b0932e
 
 name:           Exckel
-version:        0.5.1.0
+version:        0.5.2.0
 description:    Please see the README on GitHub at <https://github.com/githubuser/Exckel#readme>
 homepage:       https://github.com/sheepforce/Exckel#readme
 bug-reports:    https://github.com/sheepforce/Exckel/issues

diff --git a/package.yaml b/package.yaml
@@ -1,5 +1,5 @@
 name:                Exckel
-version:             0.5.1.0
+version:             0.5.2.0
 github:              "sheepforce/Exckel"
 license:             GPL-3
 author:              "Phillip Seeber"

diff --git a/src/Exckel/Parser.hs b/src/Exckel/Parser.hs
@@ -427,11 +427,13 @@ orcaTDDFT = do
       weight' <- double
       _ <- takeWhile (not <$> isEndOfLine)
       endOfLine
-      let (spinFrom', spinTo') = case (fromOrbS', toOrbS') of
-            (Nothing, Nothing)   -> (Nothing, Nothing)
-            (Just 'a', Just 'a') -> (Just Alpha, Just Alpha)
-            (Just 'b', Just 'b') -> (Just Beta, Just Beta)
-            _                    -> (Nothing, Nothing)
+      let (spinFrom', spinTo') = case wfType' of
+            Just ClosedShell -> (Nothing, Nothing)
+            _                -> case (fromOrbS', toOrbS') of
+                                  (Nothing, Nothing)   -> (Nothing, Nothing)
+                                  (Just 'a', Just 'a') -> (Just Alpha, Just Alpha)
+                                  (Just 'b', Just 'b') -> (Just Beta, Just Beta)
+                                  _                    -> (Nothing, Nothing)
       return CIDeterminant
         { _excitationPairs =
             [ OrbitalExcitation