def process_machine_settings(self, mset):
if 'machine_info' in mset:
machine_info = mset.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 mset:
machine_name = mset.machine
if not Machine.exists(machine_name):
self.error('machine {0} is unknown'.format(machine_name))
#end if
Job.machine = machine_name
ProjectManager.machine = Machine.get(machine_name)
if 'account' in mset:
account = mset.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 mset:
machine_mode = mset.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 mset:
self.error(
'interactive mode requested, but interactive_cores not set'
)
#end if
ProjectManager.machine = ProjectManager.machine.interactive_representation(
mset.interactive_cores)
Job.machine = ProjectManager.machine.name
def process_machine_settings(self,mset):
if 'machine_info' in mset:
machine_info = mset.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 mset:
machine_name = mset.machine
if not Machine.exists(machine_name):
self.error('machine {0} is unknown'.format(machine_name))
#end if
Job.machine = machine_name
ProjectManager.machine = Machine.get(machine_name)
if 'account' in mset:
account = mset.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 mset:
machine_mode = mset.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 mset:
self.error('interactive mode requested, but interactive_cores not set')
#end if
ProjectManager.machine = ProjectManager.machine.interactive_representation(mset.interactive_cores)
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
from pw2qmcpack import Pw2qmcpack , Pw2qmcpackInput , Pw2qmcpackAnalyzer , generate_pw2qmcpack_input , generate_pw2qmcpack
from wfconvert import Wfconvert , WfconvertInput , WfconvertAnalyzer , generate_wfconvert_input , generate_wfconvert
from gamess import Gamess , GamessInput , GamessAnalyzer , generate_gamess_input , generate_gamess, FormattedGroup
from convert4qmc import Convert4qmc, Convert4qmcInput, Convert4qmcAnalyzer, generate_convert4qmc_input, generate_convert4qmc
from qmcpack import Qmcpack , QmcpackInput , QmcpackAnalyzer , generate_qmcpack_input , generate_qmcpack
from vasp import Vasp , VaspInput , VaspAnalyzer , generate_vasp_input , generate_vasp
from qmcpack import loop,linear,cslinear,vmc,dmc
from qmcpack import generate_jastrows,generate_jastrow,generate_jastrow1,generate_jastrow2,generate_jastrow3,generate_opt,generate_opts
from qmcpack import generate_cusp_correction
from auxiliary import *
from debug import *
#set the machine if known, otherwise user will provide
hostmachine = Machine.get_hostname()
if Machine.exists(hostmachine):
Job.machine = hostmachine
ProjectManager.machine = Machine.get(hostmachine)
#end if
class Settings(Pobj):
singleton = None
project_vars = set([
'machine','account','generate_only','verbose','debug','mode',
'local_directory','remote_directory','runs','results','sleep',
'file_locations','load_images','trace','machine_mode','stages',
'pseudo_dir','skip_submit','interactive_cores','monitor',
'status_only','machine_info',
from pwscf_postprocessors import Bands, BandsInput, BandsAnalyzer, generate_bands_input, generate_bands
from pwscf_postprocessors import Projwfc, ProjwfcInput, ProjwfcAnalyzer, generate_projwfc_input, generate_projwfc
from pwscf_postprocessors import Cppp, CpppInput, CpppAnalyzer, generate_cppp_input, generate_cppp
from pwscf_postprocessors import Pwexport, PwexportInput, PwexportAnalyzer, generate_pwexport_input, generate_pwexport
from qmcpack import loop, linear, cslinear, vmc, dmc
from qmcpack import generate_jastrows, generate_jastrow, generate_jastrow1, generate_jastrow2, generate_jastrow3, generate_opt, generate_opts
from qmcpack import generate_cusp_correction
from qmcpack_workflows import qmcpack_workflow
from debug import *
#set the machine if known, otherwise user will provide
hostmachine = Machine.get_hostname()
if Machine.exists(hostmachine):
Job.machine = hostmachine
ProjectManager.machine = Machine.get(hostmachine)
#end if
class Settings(NexusCore):
singleton = None
machine_vars = set('''
machine account machine_info interactive_cores
machine_mode
'''.split())
core_assign_vars = set('''
status_only generate_only runs results
def __call__(self,**kwargs):
vars = set(['machine','account','generate_only','verbose','debug','mode',
'local_directory','remote_directory','runs','results','sleep',
'file_locations','load_images','trace','machine_mode','stages',
'pseudo_dir','skip_submit','interactive_cores','monitor',
'status_only','machine_info'])
keys = set(kwargs.keys())
not_allowed = keys - vars
if len(not_allowed)>0:
Pobj.class_error('unrecognized variables provided.\n You provided: '+str(list(not_allowed))+'\n Allowed variables are: '+str(list(vars)),'settings')
#end if
for name,value in kwargs.iteritems():
Pobj.__dict__[name] = value
#end for
if 'debug' in kwargs and kwargs['debug']:
Pobj.verbose = True
#end if
if 'mode' in kwargs:
Pobj.set_mode(kwargs['mode'])
#end if
if 'machine_info' in kwargs:
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:
Pobj.class_error('machine {0} is unknown\n cannot set machine_info'.format(machine_name),'settings')
#end if
#end for
else:
Pobj.class_error('machine_info must be a dict or obj\n you provided type '+machine_info.__class__.__name__,'settings')
#end if
#end if
if 'machine' in kwargs:
machine_name = kwargs['machine']
if not Machine.exists(machine_name):
Pobj.class_error('machine {0} is unknown'.format(machine_name),'settings')
#end if
Job.machine = machine_name
ProjectManager.machine = Machine.get(machine_name)
#del Pobj.machine
if 'account' in kwargs:
account = Pobj.account
#del Pobj.account
if not isinstance(account,str):
Pobj.class_error('account for {0} must be a string\n you provided: {1}'.format(machine_name,account),'settings')
#end if
ProjectManager.machine.account = account
#end if
if 'machine_mode' in kwargs:
machine_mode = kwargs['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','settings')
#end if
if not isinstance(ProjectManager.machine,Supercomputer):
Pobj.class_error('interactive mode is not supported for machine type '+ProjectManager.machine.__class__.__name__,'settings')
#end if
if not 'interactive_cores' in kwargs:
Pobj.class_error('interactive mode requested, but interactive_cores not set','settings')
#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
if 'local_directory' in kwargs:
Pobj.file_locations.append(kwargs['local_directory'])
#end if
if 'skip_submit' in kwargs:
Pobj.skip_submission = Pobj.skip_submit
del Pobj.skip_submit
#end if
if 'file_locations' in kwargs:
fl = kwargs['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 kwargs:
Pobj.pseudopotentials = Pseudopotentials()
else:
pseudo_dir = kwargs['pseudo_dir']
Pobj.file_locations.append(pseudo_dir)
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
mode = Pobj.mode
modes = Pobj.modes
if mode==modes.stages:
stages = Pobj.stages
elif mode==modes.all:
stages = list(Pobj.primary_modes)
else:
stages = [kwargs['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)
#Pobj.class_error('variable stages must be a list of primary modes.\n Options are '+str(list(allowed_stages)),'settings')
elif 'all' in stages:
stages = list(Pobj.primary_modes)
else:
forbidden = set(Pobj.stages)-allowed_stages
if len(forbidden)>0:
Pobj.class_error('some stages provided are not primary stages.\n You provided '+str(list(forbidden))+'\n Options are '+str(list(allowed_stages)),'settings')
#end if
#end if
Pobj.mode = modes.stages
Pobj.stages = stages
Pobj.stages_set = set(Pobj.stages)
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
