Creating Instances of the AimqbParameters Data Type

aiida-aimall provides a data class to validate the inputs provided to AIMQB. This is provided through the AimqbParameters from aiida_aimall.data. AimqbParameters takes a dictionary as input and validates that the keys are valid AIMQB command line input, and that their associated values are of the correct datatype. These parameters are then used in AimqbCalculations Further, for use in aiida-aimall calculations and workflows, the nogui option is automatically added for all instances of AimqbParameters. This is to run the software without the graphical user interface, which is not needed as part of the automated AIMAll calculations provided here. Therefore, the nogui option should not be passed as AimqbParameters input.

Supported Options

The list of supported command line options from AIMAll’s website is given in the below table. Currently, only the datatype is verified; checks are not in place to ensure that strings are in a set of accepted values. For instance, iasmesh should be one of sparse/medium/fine/veryfine/superfine, but AimqbParameters only validates that a string was provided. If an incorrect option were provided, the AimqbCalculation that these parameters were provided to would fail.

Command Line	Data Type	Description	Valid Options	Default
bim	str	Basin integration method	auto/proaim/promega/promega1/promega5	auto
iasmesh	str	Target spacing between adjacent IAS paths	sparse/medium/fine/veryfine/superfine	fine
capture	str	Gradient path capture method	auto/basic/extended	auto
boaq	str	Basin outer angular quadrature	auto/auto_gs2/auto_gs4/gs1/gs2/gs3/gs4/gs5/gs6 /gs7/gs8/gs9/gs10/gs15/gs20/gs25 /gs30/gs35/gs40/gs45/gs50/gs55/gs60 /leb23/leb25/leb27/leb29/leb31/leb32	auto
ehren	int	Whether and how to calculate atomic Ehrenfest forces	0/1/2	0
feynman	bool	Print Feynman force data to file	False/True	False
iasprops	bool	Calculate IAS Properties	False/True	False
magprops	str	Method for calculating magnetic response properties	none/igaim/csgtb/giao	none
source	bool	Print atomic source contributions to electron density at critical points	False/True	False
iaswrite	bool	Write IAS data to .iasviz files	False/True	False
atidsprop	str	Controls calculation of isodensity surface properties	no/0.001/all	0.001
encomp	int	Atomic energy components to calculate	0/1/2/3/4	1
warn	bool	Show warning message boxes when appropriate	False/True	True
scp	str	Show calculation progress in log window	false/true/some	some
delmog	bool	Delete the .mog files	False/True	True
skipint	bool	Skip atomic integrations	False/True	False
f2w	str	Filetype to create from .fchk	wfx/wfn	wfx
f2wonly	bool	Only create wfx from .fchk, not run calculation	False/True	False
atoms	str	Which atoms to determine critical point connectivity and properties	all/i,j,k… (i,j,k… atoms to calculate), all_i,j,k	all
mir	float	Maximum atomic integration radius	auto/10.0/12.0/13.5/etc.	auto
cpconn	str	Intensity of search for connectivity between CPs	moderate/complex/simple/basic	moderate
intveeaa	str	Algorithm for Vee(A,A) calculatiosn	old/new	new
atlaprhocps	bool	Find Laplacian of Electron Density Critical Points	False/True	False
wsp	bool	Wrote a molecular graph and other special GradRho paths to .mgpviz	False/True	True
nproc	int	Number of processors to use	1/2/etc.	1
naat	int	Number of atoms to calculate at a time	1/2/etc.	1
shm_lmax	int	Controls printing of Spherical Harmonic Moments	-1/0/1/2/etc.	5
maxmem	int	Memory to use	800/1200/1800/2400/etc.	800 for 32 bit, 2400 for 64 bit
verifyw	str	Whether to verify wavefunction or ONLY verify wavefunction	yes/no/only	yes
saw	bool	No description in documentation	False/True	False
autonnacps	bool	Automatically incorporate NNACPs	False/True	True

Creating AimqbParameters

Creating AimqbParameters is straightforward, as presented in the following code.

from aiida.plugins import DataFactory
from aiida import load_profile

load_profile()
AimqbParameters = DataFactory('aimall.aimqb')

aim_input = AimqbParameters(parameter_dict={'naat': 2,'nproc':4})

You can view the command line parameters that an AimqbCalculation will synthesize from the generated data using the cmdline_params method, passing an example input file name. Note how -nogui is included despite not being provided to AimqbParameters.

aim_input.cmdline_params('input_file.wfx')

['-naat=2', '-nproc=4', '-nogui', 'input_file.wfx']

Further you can view the data as a string using the __str__ method.

aim_input.__str__()

"uuid: 7fdc4972-c183-403f-98a2-55092e81467b (unstored)\n{'naat': 2, 'nproc': 4}"

Passing an incorrect datatype for any given key will result in an error, as seen below when a string ‘two’ is passed to naat.

aim_input = AimqbParameters(parameter_dict={'naat': 'two','nproc':4})

---------------------------------------------------------------------------
MultipleInvalid                           Traceback (most recent call last)
Cell In[9], line 1
----> 1 aim_input = AimqbParameters(parameter_dict={'naat': 'two','nproc':4})

File ~/Documents/KLGNotes/PythonPackages/aiida-aimall/src/aiida_aimall/data/__init__.py:68, in AimqbParameters.__init__(self, parameter_dict, **kwargs)
     59 def __init__(self, parameter_dict=None, **kwargs):
     60     """Constructor for the data class
     61
     62     Usage: ``AimqbParameters(parameter_dict{'ignore-case': True})``
   (...)
     66
     67     """
---> 68     parameter_dict = self.validate(parameter_dict)
     69     super().__init__(dict=parameter_dict, **kwargs)

File ~/Documents/KLGNotes/PythonPackages/aiida-aimall/src/aiida_aimall/data/__init__.py:82, in AimqbParameters.validate(self, parameters_dict)
     71 def validate(self, parameters_dict):
     72     """Validate command line options.
     73
     74     Uses the voluptuous package for validation. Find out about allowed keys using::
   (...)
     80     :returns: validated dictionary
     81     """
---> 82     return AimqbParameters.schema(parameters_dict)

File ~/anaconda3/envs/aiida/lib/python3.12/site-packages/voluptuous/schema_builder.py:281, in Schema.__call__(self, data)
    279 """Validate data against this schema."""
    280 try:
--> 281     return self._compiled([], data)
    282 except er.MultipleInvalid:
    283     raise

File ~/anaconda3/envs/aiida/lib/python3.12/site-packages/voluptuous/schema_builder.py:625, in Schema._compile_dict.<locals>.validate_dict(path, data)
    622     raise er.MultipleInvalid(errors)
    624 out = data.__class__()
--> 625 return base_validate(path, data.items(), out)

File ~/anaconda3/envs/aiida/lib/python3.12/site-packages/voluptuous/schema_builder.py:458, in Schema._compile_mapping.<locals>.validate_mapping(path, iterable, out)
    456     errors.append(er.RequiredFieldInvalid(msg, path + [key]))
    457 if errors:
--> 458     raise er.MultipleInvalid(errors)
    460 return out

MultipleInvalid: expected int for dictionary value @ data['naat']