Merge pull request #20 from molssi-seamm/dev

Added variables with the initial wall clock time and job_id if available.

seamm_exec/computational_environment.py

@@ -68,7 +68,7 @@ def _slurm():
     if "NTASKS_PER_NODE" not in ce:
         ce["NTASKS_PER_NODE"] = int(ce["NTASKS"]) // int(ce["NNODES"])
 
-    # Expand `[i-k]` naming in nodelist
+    # Expand `[i-k]` naming in nodelist, eg. SLURM_NODELIST=tc[053,059,183,200]
     nodes = ce["NODELIST"].split(",")
     nodelist = []
     npernode = ce["NTASKS_PER_NODE"]

seamm_exec/exec_flowchart.py

@@ -60,7 +60,7 @@ def __init__(self, flowchart=None):
 
         self.flowchart = flowchart
 
-    def run(self, root=None):
+    def run(self, root=None, job_id=None):
         logger.info("In ExecFlowchart.run()")
         if not self.flowchart:
             raise RuntimeError("There is no flowchart to run!")
@@ -77,6 +77,10 @@ def run(self, root=None):
         logger.info("Creating global variables space")
         seamm.flowchart_variables = seamm.Variables()
 
+        # Put the current time as a variable
+        seamm.flowchart_variables.set_variable("_start_time", time.time())
+        seamm.flowchart_variables.set_variable("_job_id", job_id)
+
         # And add the printer
         seamm.flowchart_variables.set_variable("printer", printer)
 
@@ -657,7 +661,7 @@ def run(
         logger.info("Executing the flowchart")
         try:
             exec = ExecFlowchart(flowchart)
-            exec.run(root=wdir)
+            exec.run(root=wdir, job_id=job_id)
             data["state"] = "finished"
         except Exception as e:
             data["state"] = "error"