本文整理汇总了Python中simulation.Simulation.separate_inputs方法的典型用法代码示例。如果您正苦于以下问题：Python Simulation.separate_inputs方法的具体用法？Python Simulation.separate_inputs怎么用？Python Simulation.separate_inputs使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类simulation.Simulation的用法示例。
在下文中一共展示了Simulation.separate_inputs方法的12个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: generate_vasp
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_vasp(**kwargs):
sim_args, inp_args = Simulation.separate_inputs(kwargs, copy_pseudos=False)
sim_args.input = generate_vasp_input(**inp_args)
vasp = Vasp(**sim_args)
return vasp示例2: gen_properties
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def gen_properties(**kwargs):
if 'systype' not in kwargs:
error('systype is a required input','gen_properties')
#end if
systype = kwargs['systype']
del kwargs['systype']
if systype=='molecule_qmc':
text = molecule_text
elif systype=='periodic_qmc':
text = periodic_text
else:
error('invalid systype encountered\nsystype provided: {0}\nvalid options are: molecule_qmc, periodic_qmc'.format(systype))
#end if
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if len(inp_args)>0:
error('invalid arguments encountered\ninvalid keywords: {0}'.format(sorted(inp_args.keys())),'gen_properties')
#end if
if not 'input' in sim_args:
sim_args.input = input_template_dev(text=text.strip())
#end if
prop = Properties_1(**sim_args)
return prop示例3: generate_wfconvert
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_wfconvert(**kwargs):
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if not 'input' in sim_args:
sim_args.input = generate_wfconvert_input(**inp_args)
#end if
wfconvert = Wfconvert(**sim_args)
return wfconvert示例4: generate_vasp_ht
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_vasp_ht(**kwargs):
sim_args, inp_args = Simulation.separate_inputs(kwargs, copy_pseudos=False)
if not "input" in sim_args:
VaspHT.class_error("input keyword is required", "generate_vasp_ht")
# end if
vasp_ht = VaspHT(**sim_args)
return vasp_ht示例5: generate_convert4qmc
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_convert4qmc(**kwargs):
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if not 'input' in sim_args:
sim_args.input = generate_convert4qmc_input(**inp_args)
#end if
convert4qmc = Convert4qmc(**sim_args)
return convert4qmc示例6: generate_gamess
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_gamess(**kwargs):
sim_args,inp_args = Simulation.separate_inputs(kwargs,copy_pseudos=False)
if not 'input' in sim_args:
sim_args.input = generate_gamess_input(**inp_args)
#end if
gamess = Gamess(**sim_args)
return gamess示例7: generate_pw2qmcpack
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_pw2qmcpack(**kwargs):
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if not 'input' in sim_args:
sim_args.input = generate_pw2qmcpack_input(**inp_args)
#end if
pw2qmcpack = Pw2qmcpack(**sim_args)
return pw2qmcpack示例8: generate_pwscf
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_pwscf(**kwargs):
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if not 'input' in sim_args:
input_type = inp_args.input_type
del inp_args.input_type
sim_args.input = generate_pwscf_input(input_type,**inp_args)
#end if
pwscf = Pwscf(**sim_args)
return pwscf示例9: generate_template_simulation
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_template_simulation(**kwargs):
# optional
# the following code should work provided
# generate_template_simulation_input is suitably defined
sim_args,inp_args = Simulation.separate_inputs(kwargs)
sim_args.input = generate_template_simulation_input(**inp_args)
template_simulation = TemplateSimulation(**sim_args)
return template_simulation示例10: generate_qmcpack
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_qmcpack(**kwargs):
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if not 'input' in sim_args:
input_type = inp_args.input_type
del inp_args.input_type
sim_args.input = generate_qmcpack_input(input_type,**inp_args)
#end if
qmcpack = Qmcpack(**sim_args)
return qmcpack示例11: generate_convert4qmc
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_convert4qmc(**kwargs):
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if 'identifier' in sim_args and not 'prefix' in inp_args:
inp_args.prefix = sim_args.identifier
#end if
if not 'input' in sim_args:
sim_args.input = generate_convert4qmc_input(**inp_args)
#end if
convert4qmc = Convert4qmc(**sim_args)
return convert4qmc示例12: generate_cusp_correction
# 需要导入模块: from simulation import Simulation [as 别名]
# 或者: from simulation.Simulation import separate_inputs [as 别名]
def generate_cusp_correction(**kwargs):
kwargs['input_type'] = 'basic'
kwargs['bconds'] = 'nnn'
kwargs['jastrows'] = []
kwargs['corrections'] = []
kwargs['calculations'] = []
sim_args,inp_args = Simulation.separate_inputs(kwargs)
input_type = inp_args.input_type
del inp_args.input_type
input = generate_qmcpack_input(input_type,**inp_args)
wf = input.get('wavefunction')
if not 'determinantset' in wf:
Qmcpack.class_error('wavefunction does not have determinantset, cannot create cusp correction','generate_cusp_correction')
#end if
wf.determinantset.cuspcorrection = True
sim_args.input = input
qmcpack = Qmcpack(**sim_args)
return qmcpack