Update raspa.py

mofa/simulation/raspa.py

@@ -557,7 +557,7 @@ def prep_raspa_single(
             report_frequency: How often to report structures
         Returns:
             raspa_path: a directory with the raspa simulation input files
-            return_code: cif2lammps running status, 0 means success (directory raspa_path will be kept), 
+            return_code: cif2lammps running status, 0 means success (directory raspa_path will be kept),
                          -1 means failure (directory raspa_path will be destroyed)
         """
         cif_name = os.path.split(cif_path)[-1]
@@ -770,15 +770,16 @@ def prep_raspa_single(
         #                         cwd=os.path.abspath(sim_dir),
         #                         stdout=subprocess.PIPE,
         #                         stderr=subprocess.STDOUT)
+
         # read void fraction:
-        outdir = os.path.join(sim_dir, "Output")
-        outdir = os.path.join(outdir, os.listdir(outdir)[0])
-        outfile = os.path.join(outdir, [x for x in os.listdir(outdir) if "2.2.2" in x][0])
-        outstr = None
-        with io.open(outfile, "r", newline="\n") as rf:
-            outstr = rf.read()
-        He_Void_Faction = float(outstr.split("[helium] Average Widom Rosenbluth-weight:")[1].split("+/-")[0])
-        #He_Void_Faction = 0.0
+        # outdir = os.path.join(sim_dir, "Output")
+        # outdir = os.path.join(outdir, os.listdir(outdir)[0])
+        # outfile = os.path.join(outdir, [x for x in os.listdir(outdir) if "2.2.2" in x][0])
+        # outstr = None
+        # with io.open(outfile, "r", newline="\n") as rf:
+        #     outstr = rf.read()
+        # He_Void_Faction = float(outstr.split("[helium] Average Widom Rosenbluth-weight:")[1].split("+/-")[0])
+        He_Void_Faction = 0.0
 
         # GCMC rigid!!!
         sim_dir = os.path.join(raspa_path, "co2_adsorption_rigid")