Open giovannipizzi opened 4 years ago
E.g. with this, that can be useful to many:
def convert_aiida_in(path_in, path_out): from aiida_quantumespresso.tools import pwinputparser with open(path_in) as fhandle: input_txt = fhandle.read() pw_inp = pwinputparser.PwInputFile(input_txt) structure_data = pw_inp.get_structuredata() structure_data.export(path_out) if __name__ == "__main__": convert_aiida_in('example.in', 'example.xsf')
For now I put it here for reference, then we should probably move it to the docs?
Or make it a proper CLI command? for example aiida-quantumespresso data raw convert pw.in structure.xsf
aiida-quantumespresso data raw convert pw.in structure.xsf
E.g. with this, that can be useful to many:
For now I put it here for reference, then we should probably move it to the docs?