Create subfolders related to molecule and datas in tmp root

ariaec/conf/aria_ec.ini

@@ -86,7 +86,7 @@ runid:                                      1
 cpus:                                       100
 host_command:                               sbatch --cores-per-socket=10 -o /baycells/home/fallain/slurm.errors
 host_executable:                            /baycells/home/bardiaux/bin/cns1.21_aria_logn_linux_x86_64_intel.exe
-temp_root:                                  data/examples/out/setup
+temp_root:                                  data/examples/out/setup/tmp
 parameter_definition:                       automatic
 ss_dist_format:                             tbl
 ss_dist_enabled:                            yes

ariaec/econverter.py

@@ -843,17 +843,22 @@ class AriaEcXMLConverter(AriaXMLConverter):
 
         return self._mol_set['output']
 
-    def write_ariaproject(self, aria_template, seqfile, dist_files, tbl_files):
+    def write_ariaproject(self, aria_template, seqfile, dist_files, tbl_files,
+                          desclist=None):
         """
         Generate ariaproject.xml file
         :param aria_template: ariaproject.xml template path
         :param seqfile:
         :param dist_files:
         :param tbl_files:
+        :param desclist: list of data descriptor for the actual run
         :return:
         """
         LOG.info("Loading aria template file %s", aria_template)
 
+        molecule = self.molecule.getName()
+        datas = desclist if desclist else ''
+
         templatepath = os.path.abspath(aria_template)
         ariaproj_template = Template(filename=templatepath,
                                      module_directory="/tmp/mako_modules")
@@ -877,20 +882,21 @@ class AriaEcXMLConverter(AriaXMLConverter):
 
         aria_project_dict.update(self.settings.setup.config)
         work_dir = os.path.abspath(self.settings.outdir)
-        temp_root = os.path.abspath(aria_project_dict['temp_root'])
+        temp_dir = os.path.join(os.path.abspath(aria_project_dict['temp_root']),
+                                molecule, "_".join(datas))
 
         if not os.path.exists(work_dir):
             LOG.info("Working dir %s doesn't exist.", work_dir)
             LOG.info("Create new directory %s", work_dir)
             os.makedirs(work_dir)
 
-        if not os.path.exists(temp_root):
-            LOG.info("Temp directory %s doesn't exist.", temp_root)
-            LOG.info("Create new directory %s", temp_root)
-            os.makedirs(temp_root)
+        if not os.path.exists(temp_dir):
+            LOG.info("Temp directory %s doesn't exist.", temp_dir)
+            LOG.info("Create new directory %s", temp_dir)
+            os.makedirs(temp_dir)
 
         aria_project_dict['working_directory'] = work_dir
-        aria_project_dict['temp_root'] = temp_root
+        aria_project_dict['temp_root'] = temp_dir
 
         project = {'project_name': self.outprefix,
                    'date': datetime.date.today().isoformat(),

ariaec/setup.py

@@ -172,7 +172,8 @@ class AriaEcSetup(object):
 
         # ---------------------- ARIA XML project file ----------------------- #
         self.converter.write_ariaproject(self.settings.template,
-                                         xmlseq_file, dist_files, tbl_files)
+                                         xmlseq_file, dist_files, tbl_files,
+                                         desclist=self.allresmap.keys())
         # ------------------------------ others ------------------------------ #
         self.write_optional_files()