def __call__(self,**kwargs):
# guard against invalid settings
not_allowed = set(kwargs.keys()) - self.all_vars
if len(not_allowed)>0:
self.error('unrecognized variables provided.\n You provided: '+str(list(not_allowed))+'\n Allowed variables are: '+str(list(vars)))
#end if
# extract settings based on keyword groups
kw = Settings.kw_set(self.project_vars,kwargs) # project settings
gamess_kw = Settings.kw_set(self.gamess_vars,kwargs) # gamess settings
if len(kwargs)>0:
self.error('some settings keywords have not been accounted for\nleftover keywords: {0}\nthis is a developer error'.format(sorted(kwargs.keys())))
#end if
# transfer project variables to project base class
for name,value in kw.iteritems():
Pobj.__dict__[name] = value
#end for
# process project manager settings
if 'debug' in kw and kw.debug:
Pobj.verbose = True
#end if
if 'mode' in kw:
Pobj.set_mode(kw.mode)
#end if
# process machine settings
if 'machine_info' in kw:
machine_info = Pobj.machine_info
del Pobj.machine_info
if isinstance(machine_info,dict) or isinstance(machine_info,obj):
for machine_name,minfo in machine_info.iteritems():
mname = machine_name.lower()
if Machine.exists(mname):
machine = Machine.get(mname)
machine.incorporate_user_info(minfo)
else:
self.error('machine {0} is unknown\n cannot set machine_info'.format(machine_name))
#end if
#end for
else:
self.error('machine_info must be a dict or obj\n you provided type '+machine_info.__class__.__name__)
#end if
#end if
if 'machine' in kw:
machine_name = kw.machine
if not Machine.exists(machine_name):
Pobj.class_error('machine {0} is unknown'.format(machine_name))
#end if
Job.machine = machine_name
ProjectManager.machine = Machine.get(machine_name)
#del Pobj.machine
if 'account' in kw:
account = Pobj.account
#del Pobj.account
if not isinstance(account,str):
self.error('account for {0} must be a string\n you provided: {1}'.format(machine_name,account))
#end if
ProjectManager.machine.account = account
#end if
if 'machine_mode' in kw:
machine_mode = kw.machine_mode
if machine_mode in Machine.modes:
machine_mode = Machine.modes[machine_mode]
#end if
if machine_mode==Machine.modes.interactive:
if ProjectManager.machine==None:
ProjectManager.class_error('no machine specified for interactive mode')
#end if
if not isinstance(ProjectManager.machine,Supercomputer):
self.error('interactive mode is not supported for machine type '+ProjectManager.machine.__class__.__name__)
#end if
if not 'interactive_cores' in kw:
self.error('interactive mode requested, but interactive_cores not set')
#end if
ProjectManager.machine = ProjectManager.machine.interactive_representation(Pobj.interactive_cores)
del Pobj.interactive_cores
#end if
del Pobj.machine_mode
#end if
#end if
# process simulation settings
if 'local_directory' in kw:
Pobj.file_locations.append(kw.local_directory)
#end if
if 'skip_submit' in kw:
Pobj.skip_submission = Pobj.skip_submit
del Pobj.skip_submit
#end if
if 'file_locations' in kw:
fl = kw.file_locations
if isinstance(fl,str):
Pobj.file_locations.extend([fl])
else:
Pobj.file_locations.extend(list(fl))
#end if
#end if
if not 'pseudo_dir' in kw:
Pobj.pseudopotentials = Pseudopotentials()
else:
pseudo_dir = kw.pseudo_dir
Pobj.file_locations.append(pseudo_dir)
if not os.path.exists(pseudo_dir):
self.error('pseudo_dir "{0}" does not exist'.format(pseudo_dir),trace=False)
#end if
files = os.listdir(pseudo_dir)
ppfiles = []
for f in files:
pf = os.path.join(pseudo_dir,f)
if os.path.isfile(pf):
ppfiles.append(pf)
#end if
#end for
Pobj.pseudopotentials = Pseudopotentials(ppfiles)
#end if
# more simulation/project manager settings processing
mode = Pobj.mode
modes = Pobj.modes
if mode==modes.stages:
stages = Pobj.stages
elif mode==modes.all:
stages = list(Pobj.primary_modes)
else:
stages = [kw.mode]
#end if
allowed_stages = set(Pobj.primary_modes)
if isinstance(stages,str):
stages = [stages]
#end if
if len(stages)==0:
stages = list(Pobj.primary_modes)
#self.error('variable stages must be a list of primary modes.\n Options are '+str(list(allowed_stages)))
elif 'all' in stages:
stages = list(Pobj.primary_modes)
else:
forbidden = set(Pobj.stages)-allowed_stages
if len(forbidden)>0:
self.error('some stages provided are not primary stages.\n You provided '+str(list(forbidden))+'\n Options are '+str(list(allowed_stages)))
#end if
#end if
Pobj.mode = modes.stages
Pobj.stages = stages
Pobj.stages_set = set(Pobj.stages)
# process gamess settings
Gamess.settings(**gamess_kw)
return
def __call__(self,**kwargs):
NexusCore.write_splash()
self.log('Applying user settings')
# guard against invalid settings
not_allowed = set(kwargs.keys()) - Settings.allowed_vars
if len(not_allowed)>0:
self.error('unrecognized variables provided.\nYou provided: {0}\nAllowed variables are: {1}'.format(sorted(not_allowed),sorted(Settings.allowed_vars)))
#end if
# assign simple variables
for name in Settings.core_assign_vars:
if name in kwargs:
nexus_core[name] = kwargs[name]
#end if
#end for
# assign simple variables
for name in Settings.noncore_assign_vars:
if name in kwargs:
nexus_noncore[name] = kwargs[name]
#end if
#end for
# extract settings based on keyword groups
kw = Settings.kw_set(Settings.nexus_vars ,kwargs)
mach_kw = Settings.kw_set(Settings.machine_vars,kwargs)
gamess_kw = Settings.kw_set(Settings.gamess_vars ,kwargs)
if len(kwargs)>0:
self.error('some settings keywords have not been accounted for\nleftover keywords: {0}\nthis is a developer error'.format(sorted(kwargs.keys())))
#end if
# copy input settings
self.transfer_from(mach_kw.copy())
self.transfer_from(gamess_kw.copy())
# process machine settings
self.process_machine_settings(mach_kw)
# process nexus core settings
self.process_core_settings(kw)
# process nexus noncore settings
self.process_noncore_settings(kw)
# transfer select core data to the global namespace
nexus_core_noncore.transfer_from(nexus_core,nexus_core_noncore.keys())
nexus_noncore.set(**nexus_core_noncore.copy()) # prevent write to core namespace
# copy final core and noncore settings
self.transfer_from(nexus_core.copy())
self.transfer_from(nexus_noncore.copy())
# process gamess settings
Gamess.settings(**gamess_kw)
return
def __call__(self, **kwargs):
kwargs = obj(**kwargs)
# guard against invalid settings
not_allowed = set(kwargs.keys()) - Settings.allowed_vars
if len(not_allowed) > 0:
self.error(
'unrecognized variables provided\nyou provided: {0}\nallowed variables are: {1}'
.format(sorted(not_allowed), sorted(Settings.allowed_vars)))
#end if
# restore default core default settings
restore_nexus_core_defaults()
# process command line inputs, if any
if 'command_line' in kwargs:
nexus_core.command_line = kwargs.command_line
#end if
if nexus_core.command_line:
self.process_command_line_settings(kwargs)
#end if
NexusCore.write_splash()
# print version information
try:
from versions import versions
if versions is not None:
err, s, serr = versions.check(write=False, full=True)
self.log(s)
#end if
except Exception:
None
#end try
self.log('Applying user settings')
# assign simple variables
for name in Settings.core_assign_vars:
if name in kwargs:
nexus_core[name] = kwargs[name]
#end if
#end for
# assign simple variables
for name in Settings.noncore_assign_vars:
if name in kwargs:
nexus_noncore[name] = kwargs[name]
#end if
#end for
# extract settings based on keyword groups
kw = Settings.kw_set(Settings.nexus_vars, kwargs)
mach_kw = Settings.kw_set(Settings.machine_vars, kwargs)
gamess_kw = Settings.kw_set(Settings.gamess_vars, kwargs)
pwscf_kw = Settings.kw_set(Settings.pwscf_vars, kwargs)
qm_pkg_kw = Settings.kw_set(Settings.qm_package_vars, kwargs)
if len(kwargs) > 0:
self.error(
'some settings keywords have not been accounted for\nleftover keywords: {0}\nthis is a developer error'
.format(sorted(kwargs.keys())))
#end if
# copy input settings
self.transfer_from(mach_kw.copy())
self.transfer_from(gamess_kw.copy())
self.transfer_from(pwscf_kw.copy())
# process machine settings
self.process_machine_settings(mach_kw)
# process nexus core settings
self.process_core_settings(kw)
# process nexus noncore settings
self.process_noncore_settings(kw)
# transfer select core data to the global namespace
nexus_core_noncore.transfer_from(nexus_core,
list(nexus_core_noncore.keys()))
nexus_noncore.set(
**nexus_core_noncore.copy()) # prevent write to core namespace
# copy final core and noncore settings
self.transfer_from(nexus_core.copy())
self.transfer_from(nexus_noncore.copy())
# process gamess settings
Gamess.restore_default_settings()
Gamess.settings(**gamess_kw)
# process pwscf settings
Pwscf.restore_default_settings()
Pwscf.settings(**pwscf_kw)
# process quantum package settings
QuantumPackage.restore_default_settings()
QuantumPackage.settings(**qm_pkg_kw)
return
def __call__(self, **kwargs):
NexusCore.write_splash()
self.log('Applying user settings')
# guard against invalid settings
not_allowed = set(kwargs.keys()) - Settings.allowed_vars
if len(not_allowed) > 0:
self.error(
'unrecognized variables provided\nyou provided: {0}\nallowed variables are: {1}'
.format(sorted(not_allowed), sorted(Settings.allowed_vars)))
#end if
# assign simple variables
for name in Settings.core_assign_vars:
if name in kwargs:
nexus_core[name] = kwargs[name]
#end if
#end for
# assign simple variables
for name in Settings.noncore_assign_vars:
if name in kwargs:
nexus_noncore[name] = kwargs[name]
#end if
#end for
# extract settings based on keyword groups
kw = Settings.kw_set(Settings.nexus_vars, kwargs)
mach_kw = Settings.kw_set(Settings.machine_vars, kwargs)
gamess_kw = Settings.kw_set(Settings.gamess_vars, kwargs)
pwscf_kw = Settings.kw_set(Settings.pwscf_vars, kwargs)
if len(kwargs) > 0:
self.error(
'some settings keywords have not been accounted for\nleftover keywords: {0}\nthis is a developer error'
.format(sorted(kwargs.keys())))
#end if
# copy input settings
self.transfer_from(mach_kw.copy())
self.transfer_from(gamess_kw.copy())
self.transfer_from(pwscf_kw.copy())
# process machine settings
self.process_machine_settings(mach_kw)
# process nexus core settings
self.process_core_settings(kw)
# process nexus noncore settings
self.process_noncore_settings(kw)
# transfer select core data to the global namespace
nexus_core_noncore.transfer_from(nexus_core, nexus_core_noncore.keys())
nexus_noncore.set(
**nexus_core_noncore.copy()) # prevent write to core namespace
# copy final core and noncore settings
self.transfer_from(nexus_core.copy())
self.transfer_from(nexus_noncore.copy())
# process gamess settings
Gamess.settings(**gamess_kw)
# process pwscf settings
Pwscf.settings(**pwscf_kw)
return
def __call__(self,**kwargs):
# guard against invalid settings
not_allowed = set(kwargs.keys()) - self.all_vars
if len(not_allowed)>0:
self.error('unrecognized variables provided.\n You provided: '+str(list(not_allowed))+'\n Allowed variables are: '+str(list(vars)))
#end if
# extract settings based on keyword groups
kw = Settings.kw_set(self.project_vars,kwargs) # project settings
gamess_kw = Settings.kw_set(self.gamess_vars,kwargs) # gamess settings
if len(kwargs)>0:
self.error('some settings keywords have not been accounted for\nleftover keywords: {0}\nthis is a developer error'.format(sorted(kwargs.keys())))
#end if
# transfer project variables to project base class
for name,value in kw.iteritems():
Pobj.__dict__[name] = value
#end for
# process project manager settings
if 'debug' in kw and kw.debug:
Pobj.verbose = True
#end if
if 'mode' in kw:
Pobj.set_mode(kw.mode)
#end if
# process machine settings
if 'machine_info' in kw:
machine_info = Pobj.machine_info
del Pobj.machine_info
if isinstance(machine_info,dict) or isinstance(machine_info,obj):
for machine_name,minfo in machine_info.iteritems():
mname = machine_name.lower()
if Machine.exists(mname):
machine = Machine.get(mname)
machine.incorporate_user_info(minfo)
else:
self.error('machine {0} is unknown\n cannot set machine_info'.format(machine_name))
#end if
#end for
else:
self.error('machine_info must be a dict or obj\n you provided type '+machine_info.__class__.__name__)
#end if
#end if
if 'machine' in kw:
machine_name = kw.machine
if not Machine.exists(machine_name):
Pobj.class_error('machine {0} is unknown'.format(machine_name))
#end if
Job.machine = machine_name
ProjectManager.machine = Machine.get(machine_name)
#del Pobj.machine
if 'account' in kw:
account = Pobj.account
#del Pobj.account
if not isinstance(account,str):
self.error('account for {0} must be a string\n you provided: {1}'.format(machine_name,account))
#end if
ProjectManager.machine.account = account
#end if
if 'machine_mode' in kw:
machine_mode = kw.machine_mode
if machine_mode in Machine.modes:
machine_mode = Machine.modes[machine_mode]
#end if
if machine_mode==Machine.modes.interactive:
if ProjectManager.machine==None:
ProjectManager.class_error('no machine specified for interactive mode')
#end if
if not isinstance(ProjectManager.machine,Supercomputer):
self.error('interactive mode is not supported for machine type '+ProjectManager.machine.__class__.__name__)
#end if
if not 'interactive_cores' in kw:
self.error('interactive mode requested, but interactive_cores not set')
#end if
ProjectManager.machine = ProjectManager.machine.interactive_representation(Pobj.interactive_cores)
del Pobj.interactive_cores
#end if
del Pobj.machine_mode
#end if
#end if
# process simulation settings
if 'local_directory' in kw:
Pobj.file_locations.append(kw.local_directory)
#end if
if 'skip_submit' in kw:
Pobj.skip_submission = Pobj.skip_submit
del Pobj.skip_submit
#end if
if 'file_locations' in kw:
fl = kw.file_locations
if isinstance(fl,str):
Pobj.file_locations.extend([fl])
else:
Pobj.file_locations.extend(list(fl))
#end if
#end if
if not 'pseudo_dir' in kw:
Pobj.pseudopotentials = Pseudopotentials()
else:
pseudo_dir = kw.pseudo_dir
Pobj.file_locations.append(pseudo_dir)
if not os.path.exists(pseudo_dir):
self.error('pseudo_dir "{0}" does not exist'.format(pseudo_dir),trace=False)
#end if
files = os.listdir(pseudo_dir)
ppfiles = []
for f in files:
pf = os.path.join(pseudo_dir,f)
if os.path.isfile(pf):
ppfiles.append(pf)
#end if
#end for
Pobj.pseudopotentials = Pseudopotentials(ppfiles)
#end if
# more simulation/project manager settings processing
mode = Pobj.mode
modes = Pobj.modes
if mode==modes.stages:
stages = Pobj.stages
elif mode==modes.all:
stages = list(Pobj.primary_modes)
else:
stages = [kw.mode]
#end if
allowed_stages = set(Pobj.primary_modes)
if isinstance(stages,str):
stages = [stages]
#end if
if len(stages)==0:
stages = list(Pobj.primary_modes)
#self.error('variable stages must be a list of primary modes.\n Options are '+str(list(allowed_stages)))
elif 'all' in stages:
stages = list(Pobj.primary_modes)
else:
forbidden = set(Pobj.stages)-allowed_stages
if len(forbidden)>0:
self.error('some stages provided are not primary stages.\n You provided '+str(list(forbidden))+'\n Options are '+str(list(allowed_stages)))
#end if
#end if
Pobj.mode = modes.stages
Pobj.stages = stages
Pobj.stages_set = set(Pobj.stages)
# process gamess settings
Gamess.settings(**gamess_kw)
return