aim2dat.io.cp2k.stdout

Functions to read the standard output file of CP2K.

Module Contents

Classes

BSSECalculationBlock

BSSE calculation block.

BSSEResultsBlock

BSSE results block.

BandsBlock

Band structure data block.

BrillouinBlock

BRILLOUIN| data block.

CP2KBlock

CP2K| data block.

DFTBlock

DFT| data block.

EigenvaluesBlock

Eigenvalues data block.

ErrorBlock

Error data block.

FunctionalBlock

FUNCTIONAL| data block.

GlobalBlock

GLOBAL| data block.

HirshfeldBlock

Hirshfeld charges data block.

KindInfoBlock

Kind info data block.

MDBlock

MD| data block.

MDIniBlock

MD_INI| data block.

MDParBlock

MD_PAR| data block.

MaxOptStepsBlock

Opt max steps reched data block.

MullikenBlock

Mulliken charges data block.

NumbersBlock

Numbers data block.

OptStepBlock

Optimization step data block.

OptSuccessBlock

Opt success data block.

RuntimeBlock

Runtime data block.

SCFBlock

SCF cycles data block.

SCFParametersBlock

SCF parameters data block.

SPGRBlock

SPGR| data block.

StepInformationBlock

Opt step information data block.

VdWBlock

vdW POTENTIAL| data block.

WalltimeBlock

Walltime exceeded data block.

WarningBlock

Warning data block.

Functions

read_stdout(→ dict)

Read standard output file of CP2K.
class aim2dat.io.cp2k.stdout.BSSECalculationBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

BSSE calculation block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = '-------------------------------------------------------------------------------'
start_str = 'BSSE CALCULATION'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.BSSEResultsBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

BSSE results block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = 'BSSE-free interaction energy:'
start_str = 'BSSE RESULTS'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.BandsBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Band structure data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = 'ENERGY|'
start_str = 'Band Structure Calculation'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.BrillouinBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

BRILLOUIN| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = '***'
start_str = 'BRILLOUIN|'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.CP2KBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

CP2K| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'CP2K|'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.DFTBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

DFT| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'DFT|'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.EigenvaluesBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Eigenvalues data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = ['Fermi energy:', 'E(Fermi):']
start_str = 'EIGENVALUES AND'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.ErrorBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Error data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = '* / \\'
start_str = '[ABORT]'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.FunctionalBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

FUNCTIONAL| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'FUNCTIONAL|'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.GlobalBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

GLOBAL| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'GLOBAL|'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.HirshfeldBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Hirshfeld charges data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = 'Total Charge'
start_str = 'Hirshfeld Charges'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.KindInfoBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Kind info data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = 'SCF PARAMETERS'
start_str = 'ATOMIC COORDINATES IN'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.MDBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

MD| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'MD|'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.MDIniBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

MD_INI| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'MD_INI|'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.MDParBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

MD_PAR| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'MD_PAR|'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.MaxOptStepsBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Opt max steps reched data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = 'EXITING GEOMETRY OPTIMIZATION'
start_str = 'MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.MullikenBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Mulliken charges data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = '# Total charge'
start_str = 'Mulliken Population Analysis'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.NumbersBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Numbers data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = 'SCF PARAMETERS'
start_str = 'TOTAL NUMBERS AND MAXIMUM NUMBERS'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.OptStepBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Optimization step data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = '--------------------------'
start_str = 'OPTIMIZATION STEP:'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.OptSuccessBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Opt success data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = '***'
start_str = 'GEOMETRY OPTIMIZATION COMPLETED'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.RuntimeBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Runtime data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = 'The number of warnings for this run is'
start_str = 'T I M I N G'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.SCFBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

SCF cycles data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = ['ENERGY| Total FORCE_EVAL', 'BSSE']
start_str = 'Number of electrons:'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.SCFParametersBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

SCF parameters data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'SCF PARAMETERS'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.SPGRBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

SPGR| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'SPGR|'
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.StepInformationBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Opt step information data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str = ['---------------------------------------------------', 'OPT| Estimated peak']
start_str = ['-------- Informations at step =', 'OPT| Step number']
use_once = False
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.VdWBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

vdW POTENTIAL| data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'vdW POTENTIAL|'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.WalltimeBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Walltime exceeded data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = 'GEO run terminated - exceeded requested execution time:'
use_once = True
add_line(idx, line)
get_output()
class aim2dat.io.cp2k.stdout.WarningBlock[source]

Bases: aim2dat.io.base_parser._BaseDataBlock

Warning data block.

Overview

Methods

add_line(idx, line)

-

get_output()

-
current_data_type
end_str
start_str = '*** WARNING'
use_once = False
add_line(idx, line)
get_output()
aim2dat.io.cp2k.stdout.read_stdout(file_name: str, parser_type: str = 'standard') → dict[source]

Read standard output file of CP2K.

Parameters:

  • file_name (str) – Path to the output file.

  • parser_type (str) – Defines the quantities that are being parsed. Supported options are 'standard', 'partial_charges' and 'trajectory'.

Returns:

dict – Dictionary containing the parsed values.