Merge pull request #745 from fraricci/fix_gz_contcar_issue

Fix gzip contcar issue

Author: itsduowang

atomate/common/firetasks/glue_tasks.py

@@ -95,10 +95,13 @@ class CopyFilesFromCalcLoc(FiretaskBase):
         name_append (str): string to append to destination filenames.
         exclude_files (list): list of file names to be excluded. Accepts glob
             patterns.
+        decompress (bool): if True, files are decompressed after copy.
     """
 
     required_params = ["calc_loc"]
-    optional_params = ["filenames", "name_prepend", "name_append", "exclude_files"]
+    optional_params = ["filenames", "name_prepend",
+                       "name_append", "exclude_files",
+                       "decompress"]
 
     def run_task(self, fw_spec=None):
         calc_loc = get_calc_loc(self["calc_loc"], fw_spec["calc_locs"])
@@ -142,11 +145,13 @@ def run_task(self, fw_spec=None):
 
         for f in files_to_copy:
             prev_path_full = os.path.join(calc_dir, f)
-            dest_fname = self.get("name_prepend", "") + f + self.get("name_append", "")
+            f, ext = os.path.splitext(f)
+            dest_fname = self.get("name_prepend", "") + f + self.get("name_append", "") + ext
             dest_path = os.path.join(os.getcwd(), dest_fname)
 
             fileclient.copy(prev_path_full, dest_path)
-
+            if self.get("decompress",False):
+                monty.shutil.decompress_file(dest_path)
 
 @explicit_serialize
 class DeleteFiles(FiretaskBase):

atomate/vasp/firetasks/glue_tasks.py

@@ -290,15 +290,17 @@ def interpolate_poscar(self, fw_spec):
         # use CopyFilesFromCalcLoc to get files from previous locations.
         CopyFilesFromCalcLoc(
             calc_loc=self["start"],
-            filenames=["CONTCAR"],
+            filenames=["CONTCAR","CONTCAR.gz"],
             name_prepend=interpolate_folder + os.sep,
             name_append="_0",
+            decompress=True,
         ).run_task(fw_spec=fw_spec)
         CopyFilesFromCalcLoc(
             calc_loc=self["end"],
-            filenames=["CONTCAR"],
+            filenames=["CONTCAR","CONTCAR.gz"],
             name_prepend=interpolate_folder + os.sep,
             name_append="_1",
+            decompress=True,
         ).run_task(fw_spec=fw_spec)
 
         # assuming first calc_dir is polar structure for ferroelectric search