Skip to content

Commit c5c8db9

Browse files
committed
fix for contcar.gz not found
1 parent ac89978 commit c5c8db9

File tree

2 files changed

+6
-4
lines changed

2 files changed

+6
-4
lines changed

atomate/common/firetasks/glue_tasks.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -142,12 +142,12 @@ def run_task(self, fw_spec=None):
142142

143143
for f in files_to_copy:
144144
prev_path_full = os.path.join(calc_dir, f)
145-
dest_fname = self.get("name_prepend", "") + f + self.get("name_append", "")
145+
f, ext = os.path.splitext(f)
146+
dest_fname = self.get("name_prepend", "") + f + self.get("name_append", "") + ext
146147
dest_path = os.path.join(os.getcwd(), dest_fname)
147148

148149
fileclient.copy(prev_path_full, dest_path)
149150

150-
151151
@explicit_serialize
152152
class DeleteFiles(FiretaskBase):
153153
"""

atomate/vasp/firetasks/glue_tasks.py

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -290,15 +290,17 @@ def interpolate_poscar(self, fw_spec):
290290
# use CopyFilesFromCalcLoc to get files from previous locations.
291291
CopyFilesFromCalcLoc(
292292
calc_loc=self["start"],
293-
filenames=["CONTCAR"],
293+
filenames=["CONTCAR","CONTCAR.gz"],
294294
name_prepend=interpolate_folder + os.sep,
295295
name_append="_0",
296+
decompress=True,
296297
).run_task(fw_spec=fw_spec)
297298
CopyFilesFromCalcLoc(
298299
calc_loc=self["end"],
299-
filenames=["CONTCAR"],
300+
filenames=["CONTCAR","CONTCAR.gz"],
300301
name_prepend=interpolate_folder + os.sep,
301302
name_append="_1",
303+
decompress=True,
302304
).run_task(fw_spec=fw_spec)
303305

304306
# assuming first calc_dir is polar structure for ferroelectric search

0 commit comments

Comments
 (0)