Added docs help and cleaning of remove sandbox

bioexcel · Jan 28, 2025 · cad7d06 · cad7d06
1 parent 077d1d3
commit cad7d06
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Showing 2 changed files with 8 additions and 4 deletions.
diff --git a/biobb_cp2k/cp2k/cp2k_prep.py b/biobb_cp2k/cp2k/cp2k_prep.py
@@ -417,9 +417,9 @@ def launch(self):
         with open(self.io_dict["out"]["output_inp_path"], 'w') as cp2k_out_fh:
             self.iterdict(final_dict2, 0, cp2k_out_fh)
 
-        self.tmp_files.extend([
-            self.stage_io_dict.get("unique_dir", "")
-        ])
+        # self.tmp_files.extend([
+        #     self.stage_io_dict.get("unique_dir", "")
+        # ])
         self.remove_tmp_files()
 
         self.check_arguments(output_files_created=True, raise_exception=False)
@@ -439,6 +439,8 @@ def cp2k_prep(output_inp_path: str,
                     output_inp_path=output_inp_path,
                     properties=properties).launch()
 
+    cp2k_prep.__doc__ = Cp2kPrep.__doc__
+
 
 def main():
     parser = argparse.ArgumentParser(description='Prepares input files for the CP2K QM tool.', formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999))

diff --git a/biobb_cp2k/cp2k/cp2k_run.py b/biobb_cp2k/cp2k/cp2k_run.py
@@ -180,7 +180,7 @@ def launch(self):
 
         # remove temporary folder(s)
         self.tmp_files.extend([
-            self.stage_io_dict.get("unique_dir", ""),
+            # self.stage_io_dict.get("unique_dir", ""),
             self.tmp_folder
         ])
         self.remove_tmp_files()
@@ -202,6 +202,8 @@ def cp2k_run(input_inp_path: str,
                    output_rst_path=output_rst_path,
                    properties=properties).launch()
 
+    cp2k_run.__doc__ = Cp2kRun.__doc__
+
 
 def main():
     parser = argparse.ArgumentParser(description='Running atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems using CP2K QM tool.', formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999))