"""Documentation about the MOMAP module."""
[docs]def compute_engine(int):
"""定义使用的计算引擎，1 = Gaussian, 2 = ORCA, 3 = QCHEM， 4 = BDF
Args:
1 (Default): 0
Example:
>>> &transport
>>> compute_engine = 1
"""
[docs]def module_momap(str):
"""MOMAP程序
Args:
momap (Default)
Example:
>>> &transport
>>> module_momap = momap/2022B-openmpi
"""
[docs]def module_qc(str):
"""Use module to setup QC running environment
Args:
empty (Default)
Example:
>>> &transport
>>> module_qc = gaussian/g09.e01
"""
[docs]def qc_exe(str):
"""计算引擎可执行程序，g09/g16 or full path/orca or qchem or BDF
Args:
g09 (Default)
Example:
>>> &transport
>>> qc_exe = g09
"""
[docs]def qc_method(str):
"""计算引擎所用方法
Args:
b3lyp (Default)
Example:
>>> &transport
>>> qc_method = b3lyp
"""
[docs]def qc_basis(str):
"""计算引擎所用基组
Args:
b3lyp cc-pvdz (Default)
Example:
>>> &transport
>>> qc_basis = b3lyp cc-pvdz
"""
[docs]def qc_basis_re(str):
"""计算重组能所用基组,无设置的话与qc_basis相同
Args:
b3lyp cc-pvdz (Default)
Example:
>>> &transport
>>> qc_basis_re = b3lyp cc-pvdz
"""
[docs]def qc_memory(int):
"""所用内存（in MB）
Args:
4096 (Default)
Example:
>>> &transport
>>> qc_memory = 4096
"""
[docs]def qc_nodes(int):
"""申请使用节点数
Args:
1 (Default)
Example:
>>> &transport
>>> qc_nodes = 1
"""
[docs]def qc_ppn(int):
"""每节点并行运行核数
Args:
8 (Default)
Example:
>>> &transport
>>> qc_ppn = 20
"""
[docs]def queue_name(str):
"""计算任务提交队列名
Args:
workq (Default)
Example:
>>> &transport
>>> queue_name = workq
"""
[docs]def sched_type(str):
"""作业管理系统类别，pbs, slurm, lsf, or local
Args:
local (Default)
Example:
>>> &transport
>>> sched_type = local
"""
[docs]def job_slot_limit(int):
"""number of jobs at the same time, default to 0, means no limit
Args:
0 (Default)
Example:
>>> &transport
>>> job_slot_limit = 0
"""
[docs]def walltime_hour(int):
"""setting walltime in job submission scripts
Args:
1000 (Default)
Example:
>>> &transport
>>> walltime_hour = 1000
"""
[docs]def scratch(str):
"""/tmp, only valid for ORCA calculation.
Args:
/tmp (Default)
Example:
>>> &transport
>>> scratch = /tmp
"""