Add architector_run_label to json files.

lanl · May 2, 2024 · 8971f09 · 8971f09
1 parent 05bc811
commit 8971f09
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Showing 3 changed files with 7 additions and 1 deletion.
diff --git a/README.md b/README.md
@@ -155,7 +155,8 @@ inputDict = {
     # structures.
     "ase_atoms_db_name": 'architector_ase_db_{uid}.json', # Possible to name the databse filename
     # Will default to a "uid" included name.
-    "temp_prefix":"/tmp/", # Default here - for MPI running on HPC suggested /scratch/$USER/
+    "temp_prefix": "/tmp/", # Default here - for MPI running on HPC suggested /scratch/$USER/
+    "architector_run_label": "run_0", # Name stored to ASE json files.
 
     ####### Conformer parameters ########
     "n_conformers": 1, # Number of metal-core symmetries at each core to save / relax

diff --git a/architector/io_calc.py b/architector/io_calc.py
@@ -37,6 +37,7 @@
 "ase_atoms_db_name":'architector_ase_db.json',
 "temp_prefix":"/tmp/",
 "ase_db_tmp_name":"/tmp/architector_ase_db.json",
+"architector_run_label":'arch_run_0',
 # Cutoff parameters
 "assemble_sanity_checks":True, # Turn on/off assembly sanity checks.
 "assemble_graph_sanity_cutoff":1.8,
@@ -478,6 +479,7 @@ def calculate(self):
             pass
         elif self.parameters['dump_ase_atoms'] and (self.mol.ase_atoms.calc is not None) and (not self.assembly):
             self.parameters['ase_db'].write(self.mol.ase_atoms,
+                                            architector_run_label=self.parameters['architector_run_label'],
                                             mol2string=self.mol.write_mol2('final',
                                                                            writestring=True),
                                             relaxed=self.relax)
@@ -495,12 +497,14 @@ def dump_traj(self):
                 self.mol.ase_atoms = ats
                 if (i < end) and (i < self.parameters['save_first_n']):
                     self.parameters['ase_db'].write(ats,
+                                                    architector_run_label=self.parameters['architector_run_label'],
                                                     geo_step=i,
                                                     mol2string=self.mol.write_mol2('intermediate',
                                                                                    writestring=True),
                                                     relaxed=False)
                 elif i == end:
                     self.parameters['ase_db'].write(ats,
+                                                    architector_run_label=self.parameters['architector_run_label'],
                                                     geo_step=i,
                                                     mol2string=self.mol.write_mol2('final',
                                                                                    writestring=True),

diff --git a/architector/io_process_input.py b/architector/io_process_input.py
@@ -907,6 +907,7 @@ def inparse(inputDict):
             "dump_ase_atoms": False, # or True
             "ase_atoms_db_name": 'architector_{}_ase_db_'.format(newinpDict['core']['metal']) + u_id + '.json',
             "temp_prefix":"/tmp/", # Default here - for MPI running on HPC suggested /scratch/$USER/
+            "architector_run_label":"run_0", # Name stored to ASE json files.
 
             # Ligand parameters
             # Ligand to finish filling out coordination environment if underspecified.