matmethods.lammps.workflows package

Submodules

matmethods.lammps.workflows.core module

matmethods.lammps.workflows.core.get_wf(job_name, lammps_dict_input, input_filename=u'lammps.inp', lammps_bin=u'lammps', db_file=None, dry_run=False)

Returns workflow that writes lammps input/data files, runs lammps and inserts to DB.

Args:

job_name: job name lammps_dict_input (DictLammpsInput): lammps input input_filename (string): input file name lammps_bin (string): path to the lammps binary db_file (string): path to the db file dry_run (bool): for test purposes, decides whether or not to run the lammps binary

with the input file.

Returns:

Workflow

matmethods.lammps.workflows.presets module

matmethods.lammps.workflows.presets.nvt_wf(lammps_data, input_filename=u'nvt.inp', data_filename=u'in.data', user_lammps_settings={}, is_forcefield=False, lammps_bin=u'lammps', db_file=None, dry_run=False)

Returns NVT workflow:

Firework: [write lammps input task, run direct task]

Args:

lammps_data (string/LammpsData/LammpsForceFieldData): path to the data file

or an appropriate object.

input_filename (string): input file name data_filename (string): data file name user_lammps_settings (dict): used to override the default input file

paramter settings

is_forcefield (bool): whether or not the data file has forcefiled info. lammps_bin (string): path to the lammps binary db_file (string): path to the db file dry_run (bool): for test purposes, decides whether or not to run the lammps binary

with the input file.

matmethods.lammps.workflows.presets.wf_from_input_template(input_template_file, lammps_data, data_filename, user_settings, is_forcefield=False, input_filename=u'lammps.inp', lammps_bin=u'lammps', db_file=None, dry_run=False)

Returns workflow where the input file parameters are set from the give json template file.

Args:

input_template_file: json template input file lammps_data (string/LammpsData/LammpsForceFieldData): path to the data file or

an appropriate object

data_filename (string): name of the the lammps data file user_settings (dict): User lammps settings is_forcefield (bool): whether the data file has forcefield and topology info in it.

This is required only if lammps_data is a path to the data file instead of a data object

input_filename (string): input file name lammps_bin (string): path to the lammps binary db_file (string): path to the db file dry_run (bool): for test purposes, decides whether or not to run the lammps binary

with the input file.

Returns:

Workflow

Module contents