| 1 |  |  | import re | 
            
                                                                                                            
                            
            
                                    
            
            
                | 2 |  |  | from collections import OrderedDict | 
            
                                                                                                            
                            
            
                                    
            
            
                | 3 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 4 |  |  | regex_walltime = re.compile("(\d+:){1,4}") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 5 |  |  | regex_resource_nodes = re.compile("[a-zA-Z0-9]+(:ppn=\d+)?(:gpus=\d+)?(:[a-zA-Z0-9]+)*") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 6 |  |  | regex_resource_pmem = re.compile("[0-9]+(b|kb|mb|gb|tb)?") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 7 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 8 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 9 |  |  | class PBS(object): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 10 |  |  |     """ Offers functionalities to manage a PBS file. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 11 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 12 |  |  |     For more information about the PBS file format see: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 13 |  |  |     `http://docs.adaptivecomputing.com/suite/8-0/basic/help.htm#topics/torque/2-jobs/requestingRes.htm?TocPath=TORQUE Resource Manager|Submitting and managing jobs|Job submission|_____3` | 
            
                                                                                                            
                            
            
                                    
            
            
                | 14 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 15 |  |  |     Parameters | 
            
                                                                                                            
                            
            
                                    
            
            
                | 16 |  |  |     ---------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 17 |  |  |     queue_name : str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 18 |  |  |         name of the queue on which commands will be executed | 
            
                                                                                                            
                            
            
                                    
            
            
                | 19 |  |  |     walltime : str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 20 |  |  |         maximum time allocated to execute every commands (DD:HH:MM:SS) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 21 |  |  |     """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 22 |  |  |     def __init__(self, queue_name, walltime): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 23 |  |  |         if queue_name is None or len(queue_name) == 0: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 24 |  |  |             raise ValueError("Queue's name must be provided.") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 25 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 26 |  |  |         self.queue_name = queue_name | 
            
                                                                                                            
                            
            
                                    
            
            
                | 27 |  |  |         self.modules = [] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 28 |  |  |         self.prolog = [] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 29 |  |  |         self.commands = [] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 30 |  |  |         self.epilog = [] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 31 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 32 |  |  |         self.resources = OrderedDict() | 
            
                                                                                                            
                            
            
                                    
            
            
                | 33 |  |  |         self.add_resources(walltime=walltime) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 34 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 35 |  |  |         self.options = OrderedDict() | 
            
                                                                                                            
                            
            
                                    
            
            
                | 36 |  |  |         self.add_options(q=queue_name) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 37 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 38 |  |  |         # Declares that all environment variables in the qsub command's environment are to be exported to the batch job. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 39 |  |  |         self.add_options(V="") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 40 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 41 |  |  |     def add_options(self, **options): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 42 |  |  |         """ Adds options to this PBS file. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 43 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 44 |  |  |         Parameters | 
            
                                                                                                            
                            
            
                                    
            
            
                | 45 |  |  |         ---------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 46 |  |  |         **options : dict | 
            
                                                                                                            
                            
            
                                    
            
            
                | 47 |  |  |             each key is the name of a PBS option (see `Options`) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 48 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 49 |  |  |         Options | 
            
                                                                                                            
                            
            
                                    
            
            
                | 50 |  |  |         ------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 51 |  |  |         *A* : account_string | 
            
                                                                                                            
                            
            
                                    
            
            
                | 52 |  |  |             Defines the account string associated with the job. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 53 |  |  |         *N* : name (up to 64 characters) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 54 |  |  |             Declares a name for the job. It must consist of printable, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 55 |  |  |             non white space characters with the first character alphabetic. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 56 |  |  |         """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 57 |  |  |         for option_name, option_value in options.items(): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 58 |  |  |             # If known option, validate it. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 59 |  |  |             if option_name.strip('-') == 'N': | 
            
                                                                                                            
                            
            
                                    
            
            
                | 60 |  |  |                 if len(option_name) > 64: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 61 |  |  |                     raise ValueError("Maximum number of characters for the name is: 64") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 62 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 63 |  |  |             self.options["-" + option_name] = option_value | 
            
                                                                                                            
                            
            
                                    
            
            
                | 64 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 65 |  |  |     def add_resources(self, **resources): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 66 |  |  |         """ Adds resources to this PBS file. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 67 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 68 |  |  |         Parameters | 
            
                                                                                                            
                            
            
                                    
            
            
                | 69 |  |  |         ---------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 70 |  |  |         **resources : dict | 
            
                                                                                                            
                            
            
                                    
            
            
                | 71 |  |  |             each key is the name of a PBS resource (see `Resources`) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 72 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 73 |  |  |         Resources | 
            
                                                                                                            
                            
            
                                    
            
            
                | 74 |  |  |         --------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 75 |  |  |         *nodes* : nodes={<node_count>|<hostname>}[:ppn=<ppn>][:gpus=<gpu>][:<property>[:<property>]...] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 76 |  |  |             Specifies how many and what type of nodes to use | 
            
                                                                                                            
                            
            
                                    
            
            
                | 77 |  |  |             **nodes={<node_count>|<hostname>}**: type of nodes | 
            
                                                                                                            
                            
            
                                    
            
            
                | 78 |  |  |             **ppn=#**: Number of process per node requested for this job | 
            
                                                                                                            
                            
            
                                    
            
            
                | 79 |  |  |             **gpus=#**: Number of process per node requested for this job | 
            
                                                                                                            
                            
            
                                    
            
            
                | 80 |  |  |             **property**: A string specifying a node's feature | 
            
                                                                                                            
                            
            
                                    
            
            
                | 81 |  |  |         *pmem*: pmem=[0-9]+(b|kb|mb|gb|tb) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 82 |  |  |             Specifies the maximum amount of physical memory used by any single process of the job. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 83 |  |  |         """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 84 |  |  |         for resource_name, resource_value in resources.items(): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 85 |  |  |             # If known ressource, validate it. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 86 |  |  |             if resource_name == 'nodes': | 
            
                                                                                                            
                            
            
                                    
            
            
                | 87 |  |  |                 if re.match(regex_resource_nodes, str(resource_value)) is None: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 88 |  |  |                     raise ValueError("Unknown format for PBS resource: nodes") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 89 |  |  |             elif resource_name == 'pmem': | 
            
                                                                                                            
                            
            
                                    
            
            
                | 90 |  |  |                 if re.match(regex_resource_pmem, str(resource_value)) is None: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 91 |  |  |                     raise ValueError("Unknown format for PBS resource: pmem") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 92 |  |  |             elif resource_name == 'walltime': | 
            
                                                                                                            
                            
            
                                    
            
            
                | 93 |  |  |                 if re.match(regex_walltime, str(resource_value)) is None: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 94 |  |  |                     raise ValueError("Unknown format for PBS resource: walltime (dd:hh:mm:ss)") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 95 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 96 |  |  |             self.resources[resource_name] = resource_value | 
            
                                                                                                            
                            
            
                                    
            
            
                | 97 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 98 |  |  |     def add_modules_to_load(self, *modules): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 99 |  |  |         """ Adds modules to load prior to execute the job on a node. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 100 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 101 |  |  |         Parameters | 
            
                                                                                                            
                            
            
                                    
            
            
                | 102 |  |  |         ---------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 103 |  |  |         *modules : list of str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 104 |  |  |             each string represents the name of the module to load | 
            
                                                                                                            
                            
            
                                    
            
            
                | 105 |  |  |         """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 106 |  |  |         self.modules += modules | 
            
                                                                                                            
                            
            
                                    
            
            
                | 107 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 108 |  |  |     def add_to_prolog(self, *code): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 109 |  |  |         """ Adds the code to be executed before the commands. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 110 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 111 |  |  |         Parameters | 
            
                                                                                                            
                            
            
                                    
            
            
                | 112 |  |  |         ---------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 113 |  |  |         *code : list of str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 114 |  |  |             Each string holds the code to be executed before the commands | 
            
                                                                                                            
                            
            
                                    
            
            
                | 115 |  |  |         """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 116 |  |  |         self.prolog += code | 
            
                                                                                                            
                            
            
                                    
            
            
                | 117 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 118 |  |  |     def add_commands(self, *commands): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 119 |  |  |         """ Sets commands to execute on a node. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 120 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 121 |  |  |         Parameters | 
            
                                                                                                            
                            
            
                                    
            
            
                | 122 |  |  |         ---------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 123 |  |  |         *commands : list of str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 124 |  |  |             each string represents a command that is part of this job | 
            
                                                                                                            
                            
            
                                    
            
            
                | 125 |  |  |         """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 126 |  |  |         self.commands += commands | 
            
                                                                                                            
                                                                
            
                                    
            
            
                | 127 |  |  |  | 
            
                                                                        
                            
            
                                    
            
            
                | 128 |  |  |     def add_to_epilog(self, *code): | 
            
                                                                        
                            
            
                                    
            
            
                | 129 |  |  |         """ Adds the code to be executed after the commands. | 
            
                                                                        
                            
            
                                    
            
            
                | 130 |  |  |  | 
            
                                                                        
                            
            
                                    
            
            
                | 131 |  |  |         Parameters | 
            
                                                                        
                            
            
                                    
            
            
                | 132 |  |  |         ---------- | 
            
                                                                        
                            
            
                                    
            
            
                | 133 |  |  |         *code : list of str | 
            
                                                                        
                            
            
                                    
            
            
                | 134 |  |  |             Each string holds the code to be executed after the commands | 
            
                                                                        
                            
            
                                    
            
            
                | 135 |  |  |         """ | 
            
                                                                        
                            
            
                                    
            
            
                | 136 |  |  |         self.epilog += code | 
            
                                                                                                            
                            
            
                                    
            
            
                | 137 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 138 |  |  |     def save(self, filename): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 139 |  |  |         """ Saves this PBS job to a file. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 140 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 141 |  |  |         Parameters | 
            
                                                                                                            
                            
            
                                    
            
            
                | 142 |  |  |         ---------- | 
            
                                                                                                            
                            
            
                                    
            
            
                | 143 |  |  |         filename : str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 144 |  |  |             specified where to save this PBS file | 
            
                                                                                                            
                            
            
                                    
            
            
                | 145 |  |  |         """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 146 |  |  |         with open(filename, 'w') as pbs_file: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 147 |  |  |             pbs_file.write(str(self)) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 148 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 149 |  |  |     def __str__(self): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 150 |  |  |         pbs = [] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 151 |  |  |         pbs += ["#!/bin/bash"] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 152 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 153 |  |  |         for option_name, option_value in self.options.items(): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 154 |  |  |             if option_value == "": | 
            
                                                                                                            
                            
            
                                    
            
            
                | 155 |  |  |                 pbs += ["#PBS {0}".format(option_name)] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 156 |  |  |             else: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 157 |  |  |                 pbs += ["#PBS {0} {1}".format(option_name, option_value)] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 158 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 159 |  |  |         for resource_name, resource_value in self.resources.items(): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 160 |  |  |             pbs += ["#PBS -l {0}={1}".format(resource_name, resource_value)] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 161 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 162 |  |  |         pbs += ["\n# Modules #"] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 163 |  |  |         for module in self.modules: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 164 |  |  |             pbs += ["module load " + module] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 165 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 166 |  |  |         pbs += ["\n# Prolog #"] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 167 |  |  |         pbs += self.prolog | 
            
                                                                                                            
                            
            
                                    
            
            
                | 168 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 169 |  |  |         pbs += ["\n# Commands #"] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 170 |  |  |         pbs += ["{command}".format(command=command) for command in self.commands] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 171 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 172 |  |  |         pbs += ["\n# Epilog #"] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 173 |  |  |         pbs += self.epilog | 
            
                                                                                                            
                            
            
                                    
            
            
                | 174 |  |  |  | 
            
                                                                                                            
                                                                
            
                                    
            
            
                | 175 |  |  |         return "\n".join(pbs) | 
            
                                                        
            
                                    
            
            
                | 176 |  |  |  |