def wf_from_input_template(input_template_file, lammps_data, data_filename, user_settings,
is_forcefield=False, input_filename="lammps.inp", lammps_bin="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
"""
wf_name = "LAMMPS Wflow from input template {}".format(input_template_file)
lammps_dict_input = DictLammpsInput.from_file(wf_name, input_template_file, lammps_data=lammps_data,
data_filename=data_filename,
user_lammps_settings=user_settings,
is_forcefield=is_forcefield)
return get_wf(wf_name, lammps_dict_input, input_filename=input_filename, lammps_bin=lammps_bin,
db_file=db_file, dry_run=dry_run)
def nvt_wf(lammps_data, input_filename = "nvt.inp", data_filename="in.data", user_lammps_settings={},
is_forcefield=False, lammps_bin="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.
"""
wf_name = "LAMMPS NVT"
lammps_dict_input = NVTLammpsInput(lammps_data=lammps_data, data_filename=data_filename,
user_lammps_settings=user_lammps_settings, is_forcefield=is_forcefield)
return get_wf(wf_name, lammps_dict_input, input_filename=input_filename, lammps_bin=lammps_bin,
db_file=db_file, dry_run=dry_run)
