from xcp2k import InputSection input_section1 = InputSection('GLOBAL') input_section2 = InputSection('MOTION')
input_section1.add_keyword('RUN_TYPE', 'ENERGY') input_section1.add_keyword('PRINT_LEVEL', 'LOW') input_section2.add_keyword('TYPE', 'MD') input_section2.add_keyword('ENSEMBLE', 'NVE')This example demonstrates how to add input keywords to the InputSection objects. The add_keyword method is used to specify keywords and their corresponding values. Package library: xcp2k Overall, Python XCP2K is a package library used to interface with the CP2K software package for quantum chemistry calculations. The InputSection class is used to define and configure input keywords and parameters for CP2K calculations.