scine_autocas.interfaces.molcas.dumper

Takes care of dumping molcas related data.

Classes

Dumper()

Class to prevent calculations to overide previous ones.

class scine_autocas.interfaces.molcas.dumper.Dumper

Class to prevent calculations to overide previous ones.

Attributes

initial_orbital_dir	(str, default = “initial”) name of the dir to store the initial hf calculation
initial_dmrg_dir	(str, default = “dmrg”) name of the dir to store the initial dmrg calculation
final_calculation_dir	(str, default = “final”) name of the dir to store the final calculation
project_name	(str) name of the project
project_dir	(str) path to the project
orbital_file	(str) name of the current orbital file
large_cas_counter	(int) counter of dmrg calculations for the large active space protocol
current_dir	(str) path of the current dir
large_cas	(bool, default = False) flag to enable dumping for the large active space protocol

__slots__ = ('initial_orbital_dir', 'initial_dmrg_dir', 'final_calculation_dir', 'project_name', 'project_dir', 'orbital_file', 'large_cas_counter', 'current_dir', 'large_cas')

__init__()

Construct dumper.

initial_orbital_dir: str

directory to store the calculation of the initial orbitals

initial_dmrg_dir: str

directory to store the initial DMRG calculation which provides the entropies

final_calculation_dir: str

dir to store the final calculation

project_name: str

name of the project

project_dir: str

root directory of the project

orbital_file: str

name of the Molcas orbital file

__doc__ = 'Class to prevent calculations to overide previous ones.\n\n    Attributes\n    ----------\n    initial_orbital_dir : str, default = "initial"\n        name of the dir to store the initial hf calculation\n    initial_dmrg_dir : str, default = "dmrg"\n        name of the dir to store the initial dmrg calculation\n    final_calculation_dir : str, default = "final"\n        name of the dir to store the final calculation\n    project_name : str\n        name of the project\n    project_dir : str\n        path to the project\n    orbital_file : str\n        name of the current orbital file\n    large_cas_counter : int\n        counter of dmrg calculations for the large active space protocol\n    current_dir : str\n        path of the current dir\n    large_cas : bool, default = False\n        flag to enable dumping for the large active space protocol\n    '

__module__ = 'scine_autocas.interfaces.molcas.dumper'

large_cas_counter: int

counts the number of DMRG calculations for the large CAS protocol to name directories

current_dir: str

path of the current dir

large_cas: bool

flag to enable dumping for the large active space protocol

copy_orbital_file()

Copy the orbital file from the initial SCF calculation to a new location.

Raises

FileNotFoundError

if no orbital file can be found

rtype

str ..

create_project_dir()

Create project directory.

setup_sub_dir()

Create all subdirectories.