aiida_quantumespresso.parsers.parse_raw.cp#
Module Contents#
Functions#
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num_elements: Number of lines (with three elements) between lines with two only |
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data must be a list of strings, one for each lines, as returned by readlines(). |
Parse xml file print_counter.xml data must be a single string, as returned by file.read() (notice the difference |
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Parse file print_counter data must be a single string, as returned by file.read() (notice the difference |
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- aiida_quantumespresso.parsers.parse_raw.cp.parse_cp_traj_stanzas(num_elements, splitlines, prepend_name, rescale=1.0)[source]#
num_elements: Number of lines (with three elements) between lines with two only elements (containing step number and time in ps). num_elements is 3 for cell, and the number of atoms for coordinates and positions.
splitlines: a list of lines of the file, already split in pieces using string.split
prepend_name: a string to be prepended to the name of keys returned in the return dictionary.
rescale: the values in each stanza are multiplied by this factor, for units conversion
- aiida_quantumespresso.parsers.parse_raw.cp.parse_cp_text_output(data, xml_data)[source]#
data must be a list of strings, one for each lines, as returned by readlines().
On output, a dictionary with parsed values
- aiida_quantumespresso.parsers.parse_raw.cp.parse_cp_xml_counter_output(data)[source]#
Parse xml file print_counter.xml data must be a single string, as returned by file.read() (notice the difference with parse_text_output!) On output, a dictionary with parsed values.