Merge pull request #67 from sneaky0potato/main

Fixed `fd` for task mode and added pg_check for task mode

litesoph/common/task.py

@@ -191,7 +191,14 @@ def run_job_local(self,cmd):
     def connect_to_network(self, *args, **kwargs):
         self.submit_network = SubmitNetwork(self, *args, **kwargs)
 
-    def run_job_network():
+    def run_job_network(self,):
+        pass
+
+    def post_run(self,):
+        """
+        Called at the end of the task when proceed button is pressed.
+        Usually to copy engine files to task directory, write the code here.
+        """
         pass
 
     def read_log(self, file):

litesoph/common/workflows_data.py

@@ -154,8 +154,8 @@ class step:
                                         'properties':['mo_population'],
                                                 }, 
                                                 {'laser': True}),
-                    step(2 ,2 ,tt.COMPUTE_SPECTRUM),
-                    step(3 ,3 ,tt.MO_POPULATION)],
+                    step(2 ,2 ,tt.MO_POPULATION),
+                    ],
 
         "dependency_map": {'0' : None,
                             '1' : '0',

litesoph/engines/gpaw/gpaw_input.py

@@ -59,7 +59,8 @@
 "atoms.center(vacuum={vacuum})\n",
 
 """
-initial_calc = GPAW(mode='{mode}', xc='{xc}', txt='no_of_electrons.out')
+#This initial_calc is just to compute the no. of electrons. The gs and td will take the params inputted by the user.
+initial_calc = GPAW(mode='lcao', xc='PBE', txt='no_of_electrons.out')
 atoms.set_calculator(initial_calc)
 atoms.get_potential_energy()
 

litesoph/engines/octopus/octopus_task.py

@@ -507,8 +507,6 @@ def run_job_local(self,cmd):
             return
         cmd = cmd + ' ' + self.BASH_filename
         self.submit_local.run_job(cmd)
-        if self.check_run_status()[0]:
-            self.post_run()
 
     def get_ksd_popln(self):
         td_info = self.dependent_tasks[1] 

litesoph/gui/workflow_controller.py

@@ -45,9 +45,31 @@ def start(self, workflow_manager: WorkflowManager):
         self.task_mode_workflow = self.workflow_manager.task_mode
         self.workmanager_page = self.project_controller.workmanager_page
         self.start_task()        
-
+
+    def check_pg(self):
+        # Make it False so that you can queue multiple jobs.
+        # Change to True under parental guidance only
+        PG_PROCEED = False
+        if hasattr(self.task_controller.task, 'submit_network') and self.task_controller.task.submit_network is not None:
+            is_remote_job_done = PG_PROCEED or (self.task_controller.task.submit_network.check_job_status())
+            if not is_remote_job_done:
+                messagebox.showwarning(title='Warning', message="The task has not yet completed. Please wait for the task to complete on the remote machine.")
+                # TODO: Check if the task output is valid or not?
+                # messagebox.showerror(title= 'Error', message = "Task output is not valid.")
+                return True
+        return False
 
     def show_workmanager_page(self, *_):
+        if hasattr(self, 'task_controller') and self.check_pg():
+            return
+        try:
+            self.task_controller.task.post_run()
+        except:
+            messagebox.showwarning(
+                title = "Warning",
+                message = "There was some error running post run tasks for current task."+
+                "Possiblity that some output files couldn't be copyied to task folder."
+            )
         self.workmanager_page._var['select_wf_option'].set(value=2)
         self.workmanager_page.tkraise()
         self.app.proceed_button.config(command= self.start_task, state = 'normal')
@@ -262,23 +284,19 @@ def start_task(self, *_):
         self.workflow_navigation_view.start(block_id)
         self.task_controller.set_task(self.workflow_manager, task_view)
 
-    def check_pg(self):
-        # Make it False so that you can queue multiple jobs.
-        PG_PROCEED = False
-        if hasattr(self.task_controller.task, 'submit_network') and self.task_controller.task.submit_network is not None:
-            is_remote_job_done = PG_PROCEED or (self.task_controller.task.submit_network.check_job_status())
-            if not is_remote_job_done:
-                messagebox.showwarning(title='Warning', message="The task has not yet completed. Please wait for the task to complete on the remote machine.")
-                # TODO: Check if the task output is valid or not?
-                # messagebox.showerror(title= 'Error', message = "Task output is not valid.")
-                return True
-        return False
-
     def next_task(self):
         # Make it False so that you can queue multiple jobs.
         if self.check_pg():
             return
         self.app.proceed_button.config(state = 'disabled')
+        try:
+            self.task_controller.task.post_run()
+        except:
+            messagebox.showwarning(
+                title = "Warning",
+                message = "There was some error running post run tasks for current task."+
+                "Possiblity that some output files couldn't be copyied to task folder."
+            )
         try:
             self.workflow_manager.next()
         except TaskSetupError as e: