Cleaned up run

westpy/connection.py

@@ -12,8 +12,9 @@ class Connection(object):
 	def __init__(self,emailId) :
 		self.output = {}
 		self.emailId = str(emailId)
-                self.restAPIgetSessionId = "http://imedevel.uchicago.edu:8000/getSessionId"
-                self.restAPIstopSession = "http://imedevel.uchicago.edu:8000/stopSession"
+                self.restAPIinit = "http://imedevel.uchicago.edu:8000/getSessionId"
+                self.restAPIrun  = "http://imedevel.uchicago.edu:8000/runWestCode"
+                self.restAPIstop = "http://imedevel.uchicago.edu:8000/stopSession"
                 #
 		data = {'emailId': self.emailId ,'sessionTime':str(600)}
                 #
@@ -22,7 +23,7 @@ class Connection(object):
                 #
 		response = None
 		try:
-			output = requests.post(self.restAPIgetSessionId, data=json.dumps(data))
+			output = requests.post(self.restAPIinit, data=json.dumps(data))
 			response = json.loads(output.text)
 		except Exception as e:
 			print('The Executor is not responding.',e)
@@ -69,7 +70,99 @@ class Connection(object):
                 #
 		headers = {'Content-Type':'application/json; charset=utf-8','emailId':self.output['emailId'],'token':self.output['token']}
 		try:
-			response = requests.get(self.restAPIstopSession, headers=headers, timeout=None)
+			response = requests.get(self.restAPIstop, headers=headers, timeout=None)
 		except Exception as e:
 			print('The Executor is not responding.',e)		 
-		return json.loads(response.text)      
+		return json.loads(response.text) 
+
+
+  	def run(self,executable=None,inputFile=None,outputFile=None,number_of_cores=2) :
+		"""runs the executable using rest api remotely..
+
+      		:param executable: name of executable
+      		:type executable: string
+      		:param inputFile: name of input file
+      		:type inputFile: string
+      		:param outputFile: name of output file
+      		:type outputFile: string
+      		:param number_of_cores: number of cores
+      		:type number_of_cores: int
+
+      		:Example:
+      
+		>>> from westpy import *
+		>>> connection = Connection("email@domain.com")
+	  	>>> connection.run( "pw", "pw.in", "pw.out", 3 )
+                >>> connection.stop()
+
+      		"""
+                #
+                import json
+                #
+	        download_urls = []
+	        output_dict = {}   
+	        if executable and ("pw" in str(executable).lower() or "wstat" in str(executable).lower() or "wfreq" in str(executable).lower()) :
+                   # set inputs
+	           if inputFile is None:
+	              inputFile = str(executable)+".in"
+	           if outputFile is None:
+	              outputFile = str(executable)+".out"		 
+	           for key in self.geom.species.keys() :
+	              download_urls.append(self.geom.species[key]["url"])
+	           try:
+	              output = self.__runExecutable(executable,inputFile,download_urls,number_of_cores)
+	              output_json = json.loads(output)
+	              if "Error" in output_json:
+	                 print("Execution failed with the following error \n",output_json['Error'])
+	                 return None			   
+	              elif "JOB DONE." not in str(output_json['output']).strip():
+	                 print("MPI execution failed with the following error:  \n"+str(output))
+	                 return None
+	              output_data = str(output_json['output']).strip()
+                      # jasonify output
+	              if "pw" in executable:
+	                  output_dict = json.loads(output_json['output_dict'])
+	              else:
+	                  output_dict = output_json['output_dict']
+                      # write the output file
+	              with open(outputFile, "w") as file :
+	                 file.write(str(output_data))
+	           except Exception as e:
+	              print("Session Expired! Invalid Request sent, Please recreate session and recheck your input. \n"+ e)		 
+	              return None          
+	        else:
+	           raise ValueError("Invalid Executable name") 
+                #
+	        print("Generated ",outputFile)
+	        return output_dict
+	  
+	     def __runExecutable(self,executable,input_file,download_urls,number_of_cores) :
+	        """Runs remotely the executable using a REST api.
+	        """
+                #
+                import requests
+                import json
+                # get connection output
+                session_values = self.getOutput()
+                # suck in the input file
+	        try:
+	           file_content = ""	     
+	           with open(input_file,'r') as f :
+	              for line in f :
+	                 file_content = file_content + line + "\\n"
+	        except FileNotFoundError:
+	           error = "Could not find "+ input_file + ". \n Generate input file "+ input_file +" and try again."	  
+	           print(error)
+	           return None
+	        body = {'urls':download_urls,'file':file_content,'cmd_timeout':'600','script_type':str(executable),'no_of_cores':str(number_of_cores)}  
+	        jsondata = json.dumps(body)
+	        jsondataasbytes = jsondata.encode('utf-8')   # needs to be bytes
+	        headers = {'Content-Type':'application/json; charset=utf-8','emailId':session_values['emailId'],'token':session_values['token']}
+	        response = ""
+	        try:
+	           response = requests.post(self.restAPIrun, data = jsondataasbytes, headers=headers, timeout=None)
+	           return response.text
+	        except Exception as e:
+	           print('The Executor is not responding.',e)	
+	           return None
+	        return None

westpy/groundState.py

@@ -37,7 +37,6 @@ class GroundState() :
       self.kmesh = "gamma"
       self.isolated = False
       self.spin = {}
-      self.inputFile = "" 
    #
    def setNempty(self,nempty) : 
       """Sets the number of empty bands. 
@@ -179,7 +178,6 @@ class GroundState() :
             #
             print("")
             print("Generated file: ", fname )
-            self.inputFile = fname
             # 
       else : 
          print("Cannot generate input for QuantumEspresso, pseudo are not upf.") 
@@ -349,4 +347,4 @@ class GroundState() :
       except Exception as e:
          print('The West Rest API response to longer than usual, Please try again later',e)	
          return None
-      return None
\ No newline at end of file
+      return None