atomate.qchem.fireworks package

Submodules

atomate.qchem.fireworks.core module

class atomate.qchem.fireworks.core.FragmentFW(molecule=None, depth=1, open_rings=True, additional_charges=None, do_triplets=True, name='fragment and optimize', qchem_cmd='>>qchem_cmd<<', multimode='>>multimode<<', max_cores='>>max_cores<<', qchem_input_params=None, db_file=None, check_db=True, parents=None, **kwargs)

Bases: fireworks.core.firework.Firework

__init__(molecule=None, depth=1, open_rings=True, additional_charges=None, do_triplets=True, name='fragment and optimize', qchem_cmd='>>qchem_cmd<<', multimode='>>multimode<<', max_cores='>>max_cores<<', qchem_input_params=None, db_file=None, check_db=True, parents=None, **kwargs)

Fragment the given structure and optimize all unique fragments

Args:

molecule (Molecule): Input molecule. depth (int): Fragmentation depth. Defaults to 1. See fragmenter firetask for more details. open_rings (bool): Whether or not to open any rings encountered during fragmentation.

Defaults to True. See fragmenter firetask for more details.

additional_charges (list): List of additional charges besides the defaults. See fragmenter

firetask for more details.

do_triplets (bool): Whether to simulate triplets as well as singlets for molecules with an

even number of electrons. Defaults to True.

name (str): Name for the Firework. qchem_cmd (str): Command to run QChem. Supports env_chk. multimode (str): Parallelization scheme, either openmp or mpi. Supports env_chk. max_cores (int): Maximum number of cores to parallelize over. Supports env_chk. qchem_input_params (dict): Specify kwargs for instantiating the input set parameters.

Basic uses would be to modify the default inputs of the set, such as dft_rung, basis_set, pcm_dielectric, scf_algorithm, or max_scf_cycles. See pymatgen/io/qchem/sets.py for default values of all input parameters. For instance, if a user wanted to use a more advanced DFT functional, include a pcm with a dielectric of 30, and use a larger basis, the user would set qchem_input_params = {“dft_rung”: 5, “pcm_dielectric”: 30, “basis_set”: “6-311++g**”}. However, more advanced customization of the input is also possible through the overwrite_inputs key which allows the user to directly modify the rem, pcm, smd, and solvent dictionaries that QChemDictSet passes to inputs.py to print an actual input file. For instance, if a user wanted to set the sym_ignore flag in the rem section of the input file to true, then they would set qchem_input_params = {“overwrite_inputs”: “rem”: {“sym_ignore”: “true”}}. Of course, overwrite_inputs could be used in conjuction with more typical modifications, as seen in the test_double_FF_opt workflow test.

db_file (str): Path to file specifying db credentials to place output parsing. check_db (bool): Whether or not to check the database for equivalent structures

before adding new fragment fireworks. Defaults to True.

parents ([Firework]): Parents of this particular Firework. **kwargs: Other kwargs that are passed to Firework.__init__.

class atomate.qchem.fireworks.core.FrequencyFlatteningOptimizeFW(molecule=None, name='frequency flattening structure optimization', qchem_cmd='>>qchem_cmd<<', multimode='>>multimode<<', max_cores='>>max_cores<<', qchem_input_params=None, max_iterations=10, max_molecule_perturb_scale=0.3, reversed_direction=False, db_file=None, parents=None, **kwargs)

Bases: fireworks.core.firework.Firework

__init__(molecule=None, name='frequency flattening structure optimization', qchem_cmd='>>qchem_cmd<<', multimode='>>multimode<<', max_cores='>>max_cores<<', qchem_input_params=None, max_iterations=10, max_molecule_perturb_scale=0.3, reversed_direction=False, db_file=None, parents=None, **kwargs)

Iteratively optimize the given structure and flatten imaginary frequencies to ensure that the resulting structure is a true minima and not a saddle point.

Args:

molecule (Molecule): Input molecule. name (str): Name for the Firework. qchem_cmd (str): Command to run QChem. Supports env_chk. multimode (str): Parallelization scheme, either openmp or mpi. Supports env_chk. max_cores (int): Maximum number of cores to parallelize over. Supports env_chk. qchem_input_params (dict): Specify kwargs for instantiating the input set parameters.

Basic uses would be to modify the default inputs of the set, such as dft_rung, basis_set, pcm_dielectric, scf_algorithm, or max_scf_cycles. See pymatgen/io/qchem/sets.py for default values of all input parameters. For instance, if a user wanted to use a more advanced DFT functional, include a pcm with a dielectric of 30, and use a larger basis, the user would set qchem_input_params = {“dft_rung”: 5, “pcm_dielectric”: 30, “basis_set”: “6-311++g**”}. However, more advanced customization of the input is also possible through the overwrite_inputs key which allows the user to directly modify the rem, pcm, smd, and solvent dictionaries that QChemDictSet passes to inputs.py to print an actual input file. For instance, if a user wanted to set the sym_ignore flag in the rem section of the input file to true, then they would set qchem_input_params = {“overwrite_inputs”: “rem”: {“sym_ignore”: “true”}}. Of course, overwrite_inputs could be used in conjuction with more typical modifications, as seen in the test_double_FF_opt workflow test.

max_iterations (int): Number of perturbation -> optimization -> frequency

iterations to perform. Defaults to 10.

max_molecule_perturb_scale (float): The maximum scaled perturbation that can be

applied to the molecule. Defaults to 0.3.

reversed_direction (bool): Whether to reverse the direction of the vibrational

frequency vectors. Defaults to False.

db_file (str): Path to file specifying db credentials to place output parsing. parents ([Firework]): Parents of this particular Firework. **kwargs: Other kwargs that are passed to Firework.__init__.

class atomate.qchem.fireworks.core.OptimizeFW(molecule=None, name='structure optimization', qchem_cmd='>>qchem_cmd<<', multimode='>>multimode<<', max_cores='>>max_cores<<', qchem_input_params=None, db_file=None, parents=None, **kwargs)

Bases: fireworks.core.firework.Firework

__init__(molecule=None, name='structure optimization', qchem_cmd='>>qchem_cmd<<', multimode='>>multimode<<', max_cores='>>max_cores<<', qchem_input_params=None, db_file=None, parents=None, **kwargs)

Optimize the given structure.

Args:

molecule (Molecule): Input molecule. name (str): Name for the Firework. qchem_cmd (str): Command to run QChem. Supports env_chk. multimode (str): Parallelization scheme, either openmp or mpi. Defaults to openmp. max_cores (int): Maximum number of cores to parallelize over. Supports env_chk. qchem_input_params (dict): Specify kwargs for instantiating the input set parameters.

Basic uses would be to modify the default inputs of the set, such as dft_rung, basis_set, pcm_dielectric, scf_algorithm, or max_scf_cycles. See pymatgen/io/qchem/sets.py for default values of all input parameters. For instance, if a user wanted to use a more advanced DFT functional, include a pcm with a dielectric of 30, and use a larger basis, the user would set qchem_input_params = {“dft_rung”: 5, “pcm_dielectric”: 30, “basis_set”: “6-311++g**”}. However, more advanced customization of the input is also possible through the overwrite_inputs key which allows the user to directly modify the rem, pcm, smd, and solvent dictionaries that QChemDictSet passes to inputs.py to print an actual input file. For instance, if a user wanted to set the sym_ignore flag in the rem section of the input file to true, then they would set qchem_input_params = {“overwrite_inputs”: “rem”: {“sym_ignore”: “true”}}. Of course, overwrite_inputs could be used in conjuction with more typical modifications, as seen in the test_double_FF_opt workflow test.

db_file (str): Path to file specifying db credentials to place output parsing. parents ([Firework]): Parents of this particular Firework. **kwargs: Other kwargs that are passed to Firework.__init__.

class atomate.qchem.fireworks.core.SinglePointFW(molecule=None, name='single point', qchem_cmd='>>qchem_cmd<<', multimode='>>multimode<<', max_cores='>>max_cores<<', qchem_input_params=None, db_file=None, parents=None, **kwargs)

Bases: fireworks.core.firework.Firework

__init__(molecule=None, name='single point', qchem_cmd='>>qchem_cmd<<', multimode='>>multimode<<', max_cores='>>max_cores<<', qchem_input_params=None, db_file=None, parents=None, **kwargs)

Args:

molecule (Molecule): Input molecule. name (str): Name for the Firework. qchem_cmd (str): Command to run QChem. Supports env_chk. multimode (str): Parallelization scheme, either openmp or mpi. Supports env_chk. max_cores (int): Maximum number of cores to parallelize over. Supports env_chk. qchem_input_params (dict): Specify kwargs for instantiating the input set parameters.

Basic uses would be to modify the default inputs of the set, such as dft_rung, basis_set, pcm_dielectric, scf_algorithm, or max_scf_cycles. See pymatgen/io/qchem/sets.py for default values of all input parameters. For instance, if a user wanted to use a more advanced DFT functional, include a pcm with a dielectric of 30, and use a larger basis, the user would set qchem_input_params = {“dft_rung”: 5, “pcm_dielectric”: 30, “basis_set”: “6-311++g**”}. However, more advanced customization of the input is also possible through the overwrite_inputs key which allows the user to directly modify the rem, pcm, smd, and solvent dictionaries that QChemDictSet passes to inputs.py to print an actual input file. For instance, if a user wanted to set the sym_ignore flag in the rem section of the input file to true, then they would set qchem_input_params = {“overwrite_inputs”: “rem”: {“sym_ignore”: “true”}}. Of course, overwrite_inputs could be used in conjuction with more typical modifications, as seen in the test_double_FF_opt workflow test.

db_file (str): Path to file specifying db credentials to place output parsing. parents ([Firework]): Parents of this particular Firework. **kwargs: Other kwargs that are passed to Firework.__init__.

Module contents