Main Calculation Immigration

In order to immigrate existing CRYSTAL17 calculations, the create_inputs() function has been written to take a .d12 and .out file set and create the inputs required for crystal17.main:

>>> from aiida_crystal17.tests import TEST_DIR
>>> from aiida_crystal17.parsers.migrate import create_inputs

>>> inpath = os.path.join(TEST_DIR, "input_files",
...                       'nio_sto3g_afm.crystal.d12')
>>> outpath = os.path.join(TEST_DIR, "output_files",
...                        'nio_sto3g_afm.crystal.out')

>>> inputs = create_inputs(inpath, outpath)

>>> print(inputs)
{'basis':
   {'Ni': <BasisSetData: uuid: f5edf8a7-23ca-4383-8aca-07cf22fdfbc4 (unstored)>,
    'O': <BasisSetData: uuid: 95859f1b-3822-4b60-92b2-238ec5a1931c (unstored)>},
 'parameters': <ParameterData: uuid: 16d9deb4-150a-455f-9055-cca6b1e0d93d (unstored)>,
 'structure': <StructureData: uuid: efaff664-41cc-4339-98d7-ea7594dfce52 (unstored)>,
 'settings': <ParameterData: uuid: 0ef11c68-32a5-4f5b-a783-d2e24da74328 (unstored)>}

This function is used by the migrate_as_main() function, to create a full imitation of a crystal17.main calculation:

>>> from aiida import load_dbenv
>>> load_dbenv()
>>> from aiida_crystal17.workflows.cry_main_immigrant import migrate_as_main
>>> inpath = os.path.join("input_files", 'nio_sto3g_afm.crystal.d12')
>>> outpath = os.path.join("output_files", 'nio_sto3g_afm.crystal.out')
>>> node = migrate_as_main(TEST_DIR, inpath, outpath)
>>> print(node.pk)
2474

In the terminal this then looks like:

>>> verdi calculation show 2474
-----------  ----------------------------------------------------------------------------------------------------------------------
type         WorkCalculation
pk           2474
uuid         b1812e1a-2576-4c70-8376-595dcde324b2
label        CryMainImmigrant
description  an immigrated CRYSTAL17 calculation into the <class 'aiida_crystal17.calculations.cry_main.CryMainCalculation'> format
ctime        2018-09-09 00:51:27.256031+00:00
mtime        2018-09-09 00:51:28.485742+00:00
-----------  ----------------------------------------------------------------------------------------------------------------------
##### INPUTS:
Link label      PK  Type
------------  ----  -------------
basis_Ni      2456  BasisSetData
basis_O       2453  BasisSetData
parameters    2471  ParameterData
structure     2472  StructureData
settings      2473  ParameterData
##### OUTPUTS:
Link label           PK  Type
-----------------  ----  -------------
output_parameters  2476  ParameterData
retrieved          2478  FolderData

Note

There is also a crystal17.immigrant calculation plugin, which works the same as PWscf immigration. However, since this approach no longer works in aiida>=1.0, it will be subject to change (see this ongoing issue).