admin cc scripts

package/scripts/export_features_sign0.py

@@ -6,7 +6,7 @@ from chemicalchecker.core.chemcheck import ChemicalChecker
 from get_repo_version import cc_repo_version
 #VERSION= "2020_02"
 
-def export_features_sign0(destination="/aloy/scratch/nsoler/CC_related/EXPORT_SIGN/sign0_features", cc_repo=None):
+def export_features_sign0(destination="/aloy/scratch/nsoler/CC_related/EXPORT_SIGN/sign0_features", spaces="ABCDE", cc_repo=None):
 
     if cc_repo is None:
         cc_repo = cc_repo_version()
@@ -30,12 +30,22 @@ def export_features_sign0(destination="/aloy/scratch/nsoler/CC_related/EXPORT_SI
 
     cc = ChemicalChecker(cc_repo)
 
-    for space in "ABCDE":
+    for space in spaces:
         for num in (1, 2, 3, 4, 5):
             ds= space+str(num)+'.001'
+            tmpdir=os.path.join(destination, ds)
+
+            if not os.path.exists(tmpdir):
+                try:
+                    os.makedirs(tmpdir)
+
+                except Exception as e:
+                    print("WARNING", e)
+                    continue
+
             sign0tmp = cc.get_signature('sign0', 'full', ds)
             sign0tmp.export_features(destination)
 
 if __name__== '__main__':
     destination="/aloy/scratch/nsoler/CC_related/EXPORT_SIGN/sign0_features"
-    export_features_sign0(destination=destination)
\ No newline at end of file
+    export_features_sign0(destination=destination, spaces="A")
\ No newline at end of file