Пример #1
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class x_amber_mdin_run(MCategory):
    '''
    Parameters of mdin belonging to settings run.
    '''

    m_def = Category(categories=[public.settings_run],
                     a_legacy=LegacyDefinition(name='x_amber_mdin_run'))
Пример #2
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class x_amber_mdout_single_configuration_calculation(MCategory):
    '''
    Parameters of mdout belonging to section_single_configuration_calculation.
    '''

    m_def = Category(a_legacy=LegacyDefinition(
        name='x_amber_mdout_single_configuration_calculation'))
class x_vasp_incarUnknown_param(MCategory):
    '''
    Unknown incar parameters.  By 'unknown' we refer to incar parameters in the OLD
    (predated Sept.2019) 'vasp.nomadmetainfo.json' that are **not** listed in the current
    (Oct.2019) VaspWiki
    '''

    m_def = Category(a_legacy=LegacyDefinition(
        name='x_vasp_incarUnknown_param'))
Пример #4
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class x_fhi_vibes_method(MCategory):
    '''
    Parameters from vibes metadata belonging to section method.
    '''

    m_def = Category(a_legacy=LegacyDefinition(name='x_fhi_vibes_method'))
Пример #5
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class x_amber_mdout_method(MCategory):
    '''
    Parameters of mdin belonging to section method.
    '''

    m_def = Category(a_legacy=LegacyDefinition(name='x_amber_mdout_method'))
Пример #6
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class x_phonopy_input(MCategory):
    '''
    Information about properties that concern phonopy calculations.
    '''

    m_def = Category(a_legacy=LegacyDefinition(name='x_phonopy_input'))