aiida_quantumespresso.utils.protocols.pw
#
Protocol definitions for workflow input generation.
Module Contents#
Classes#
A class to manage calculation protocols. |
Functions#
|
Load from the current folder a json file containing metadata (incl. |
Return the information on all possibile modifiers for all known protocols. |
Attributes#
- aiida_quantumespresso.utils.protocols.pw._load_pseudo_metadata(filename)[source]#
Load from the current folder a json file containing metadata (incl.
suggested cutoffs) for a library of pseudopotentials.
- aiida_quantumespresso.utils.protocols.pw._get_all_protocol_modifiers()[source]#
Return the information on all possibile modifiers for all known protocols.
It is a function so we can lazily load the jsons.
- class aiida_quantumespresso.utils.protocols.pw.ProtocolManager(name)[source]#
A class to manage calculation protocols.
- get_protocol_data(modifiers=None)[source]#
Return the full info on the specific protocol, using the (optional) modifiers.
- Parameters:
modifiers – should be a dictionary with (optional) keys ‘parameters’ and ‘pseudo’, and whose value is the modifier name for that category. If the key-value pair is not specified, the default for the protocol will be used. In this case, if no default is specified, a ValueError is thrown.
Note
If you pass ‘custom’ as the modifier name for ‘pseudo’, then you have to pass an additional key, called ‘pseudo_data’, that will be used to populate the output.
- get_default_parameters_modifier_name()[source]#
Return the default parameter modifier name (or None if no default is specified).
- get_parameters_data(modifier_name)[source]#
Given a parameter modifier name, return a dictionary of data associated to it.
- get_default_pseudo_modifier_name()[source]#
Return the default pseudopotential modifier name (or None if no default is specified).
- get_pseudo_data(modifier_name)[source]#
Given a pseudo modifier name, return the
pseudo_data
associated to it.
- check_pseudos(modifier_name=None, pseudo_data=None)[source]#
Given a pseudo modifier name, checks which pseudos exist in the DB.
- Parameters:
modifier_name – the name of the modifier. Leave to None to use the default one.
pseudo_data – should be passed only if modifier_name == ‘custom’
- Returns:
a dictionary with three keys:
missing
: a set of element names that are not in the DBfound
: a dictionary with key-value:{element_name: uuid}
for the pseudos that were foundmismatch
: a dictionary with key-value:{element_name: [list-of-elements-found]}
for those pseudos for which one (or more) pseudos were found with the same MD5, but associated to different elements (listed in list-of-elements-found)