aiida_raspa.utils package¶
Submodules¶
aiida_raspa.utils.base_input_generator module¶
Basic raspa input generator.
- class aiida_raspa.utils.base_input_generator.RaspaInput(params)[source]¶
Bases:
object
Convert input dictionary into input file
- __dict__ = mappingproxy({'__module__': 'aiida_raspa.utils.base_input_generator', '__doc__': 'Convert input dictionary into input file', '__init__': <function RaspaInput.__init__>, 'render': <function RaspaInput.render>, '_dict_to_ordered_list': <function RaspaInput._dict_to_ordered_list>, '_render_section': <staticmethod object>, '_render_item': <staticmethod object>, '__dict__': <attribute '__dict__' of 'RaspaInput' objects>, '__weakref__': <attribute '__weakref__' of 'RaspaInput' objects>, '__annotations__': {}})¶
- __module__ = 'aiida_raspa.utils.base_input_generator'¶
- __weakref__¶
list of weak references to the object (if defined)
- _dict_to_ordered_list(input_dict)[source]¶
Convert dict to ordered list.
Convert dictionary {“framework_name1”: something1, “framework_name2”: something2} to [something2, something1], where the order is defined by self.system_order list
- Parameters
input_dict (dict) – dictionary that looks as folows {“framework_name1”: something1, “framework_name2”: something2}
- Returns
a list of items ordered according to the order of frameworks in the input file
- Return type
list
- static _render_item(output, key, val, indent=0)[source]¶
It takes one key-value item and adds to the output file
- static _render_section(output, params, indent=0)[source]¶
It takes a dictionary and recurses through.
For key-value pair it checks whether the value is a dictionary and prepends the key with & It passes the valued to the same function, increasing the indentation If the value is a list, I assume that this is something the user wants to store repetitively
aiida_raspa.utils.base_parser module¶
Basic raspa output parser.
- aiida_raspa.utils.base_parser.parse_base_output(output_abs_path, system_name, ncomponents)[source]¶
Parse RASPA output file: it is divided in different parts, whose start/end is carefully documented.
- aiida_raspa.utils.base_parser.parse_block1(flines, result_dict, prop, value=1, unit=2, dev=4)[source]¶
Parse block.
Parses blocks that look as follows:
Average Volume: ================= Block[ 0] 12025.61229 [A^3] Block[ 1] 12025.61229 [A^3] Block[ 2] 12025.61229 [A^3] Block[ 3] 12025.61229 [A^3] Block[ 4] 12025.61229 [A^3] ------------------------------------------------------------------------------ Average 12025.61229 [A^3] +/- 0.00000 [A^3]
- aiida_raspa.utils.base_parser.parse_block_energy(flines, res_dict, prop)[source]¶
Parse energy block.
Parse block that looks as follows:
Average Adsorbate-Adsorbate energy: =================================== Block[ 0] -443.23204 Van der Waals: -443.23204 Coulomb: 0.00000 [K] Block[ 1] -588.20205 Van der Waals: -588.20205 Coulomb: 0.00000 [K] Block[ 2] -538.43355 Van der Waals: -538.43355 Coulomb: 0.00000 [K] Block[ 3] -530.00960 Van der Waals: -530.00960 Coulomb: 0.00000 [K] Block[ 4] -484.15106 Van der Waals: -484.15106 Coulomb: 0.00000 [K] ------------------------------------------------------------------------------ Average -516.80566 Van der Waals: -516.805659 Coulomb: 0.00000 [K] +/- 98.86943 +/- 98.869430 +/- 0.00000 [K]
aiida_raspa.utils.inspection_tools module¶
RASPA inspection tools
Module contents¶
Raspa utils.