Feat: Save command line to execute xfel_calibrate

@ahmedk @kamile This MR save a command line and version of the pycalibration in the output file. This feature stays for reproducibility.

xfel_calibrate/calibrate.py

@@ -543,6 +543,20 @@ def create_finalize_script(fmt_args, temp_path, job_list):
     os.chmod(f_name, all_stats)
 
 
+def save_executed_command(run_tmp_path, version):
+    """
+    Create a file with string used to execute `xfel_calibrate`
+
+    :param run_tmp_path: path to temporary directory for running job outputs
+    :parm version: git version of the pycalibration package
+    """
+
+    f_name = "{}/run_calibrate.sh".format(run_tmp_path)
+    with open(f_name, "w") as finfile:
+        finfile.write(f'# pycalibration version: {version}\n')
+        finfile.write(' '.join(sys.argv))
+
+
 def get_launcher_command(args, temp_path, dependent, job_list):
     """
     Return a slurm launcher command
@@ -826,6 +840,7 @@ def run():
         # Write all input parameters to rst file to be included to final report
         parms = parameter_values(parms, **args)
         make_par_table(parms, temp_path, run_uuid)
+        save_executed_command(run_tmp_path, version)
 
         # wait on all jobs to run and then finalize the run by creating a report from the notebooks
         out_path = "{}/{}/{}/{}".format(report_path, detector.upper(),