updated qp_create_ezfio_from_g09_zmat

Ref/Molecules/qp_create_ezfio_from_g09_zmat

@@ -1,7 +1,39 @@
 #!/usr/bin/env python2
+"""
+convert zmatrix and input for spin multiplicity and charge from the SI of 
+J. Chem. Phys. 131, 154112 (2009); https://doi.org/10.1063/1.3247288
+
+into a zmatrix usable by the QP, and spits the correct command to execute
+Usage:
+    qp_create_ezfio_from_g09_zmat g09_zmat basis 
+
+Produces the ezfio folder g09_zmat.ezfio 
+
+"""
 
 import sys
 import os
+import subprocess
+
+
+try:
+    import qp_path
+except ImportError:
+    print "source .quantum_package.rc"
+    raise
+try:
+    QP_ROOT = os.environ["QP_ROOT"]
+    QP_EZFIO = os.environ["QP_EZFIO"]
+except KeyError:
+    print "Error: QP_ROOT environment variable not found."
+    sys.exit(1)
+else:
+    sys.path = [QP_EZFIO + "/Python",
+                QP_ROOT + "/install/resultsFile",
+                QP_ROOT + "/install",
+                QP_ROOT + "/scripts"] + sys.path
+
+
 
 def findall(sub, string):
     """
@@ -54,4 +86,6 @@ file_zmat = open(zmat_file,"w+")
 for l in zmat:
   file_zmat.write(l +'\n')
 
-print("qp_create_ezfio -m %s -c %s -b %s -o %s  %s" % (spin,charge,basis,ezfio,zmat_file))
+command="qp_create_ezfio -m %s -c %s -b %s -o %s  %s" % (spin,charge,basis,ezfio,zmat_file)
+print command
+#os.system(command)