Settings

The Settings class provides a general-purpose data container for various kinds of information that need to be stored and processed by the pyZacros and PLAMS environment. It is formally identical that the Settings class in PLAMS. Please, see all details here PLAMS.Settings.

For our example (see use case system), the following lines create the conditions we need for our calculation like e.g., the temperature (500 K) and pressure (1.0 atm.):

# Settings:
sett = pz.Settings()
sett.random_seed = 953129
sett.temperature = 500.0
sett.pressure = 1.0
sett.snapshots = ('time', 0.1)
sett.process_statistics = ('time', 0.1)
sett.species_numbers = ('time', 0.1)
sett.event_report = 'off'
sett.max_steps = 'infinity'
sett.max_time = 1.0

sett.molar_fraction.CO = 0.45
sett.molar_fraction.O2 = 0.55

print(sett)

As in the other pyZacros objects, the function print() (see line 16) shows the Settings object as it is going to be used in the Zacros input files. The previous lines produce the following output:

random_seed         953129
temperature          500.0
pressure               1.0

snapshots                 on time       0.1
process_statistics        on time       0.1
species_numbers           on time       0.1
event_report      off
max_steps         infinity
max_time          1.0

Notice that the CO and O₂ molar fractions (keywords sett.molar_fraction.CO and sett.molar_fraction.O2) are not printed out in the previous configuration block. This is because information about species involved in the mechanism and clusters is needed to generate the corresponding block in the simulation_input.dat zacros file. This information is going to print out from the ZacrosJob object. Please consult Zacros’ user guide ($AMSHOME/scripting/scm/pyzacros/doc/ZacrosManual.pdf) for more details about the specific meaning of the keywords used above.

API

class Settings(*args, **kwargs)

Automatic multi-level dictionary. Subclass of the PLAMS class scm.plams.Settings. This dictionary can contain any kind of information stored in key-value pairs. Be aware that no check of the rightness of the key/values is done at this level. This object is used just as a container. The verification of the physical meaning of the key-value pairs is done at the ZacrosJob class. The following is an example of use adapted to zacros:

sett = Settings()
sett.random_seed = 953129
sett.temperature = 500.0
sett.pressure = 1.0
sett.snapshots = ('time', 0.1)
sett.process_statistics = ('time', 0.1)
sett.species_numbers = ('time', 0.1)
sett.event_report = 'off'
sett.max_steps = 'infinity'
sett.max_time = 1.0