ichor.cli.main_menu_submenus.database_menu namespace

Submodules

ichor.cli.main_menu_submenus.database_menu.submit_csvs_from_database module

class SubmitCSVSFunctions

Bases: object

static make_csvs_from_database(): Makes csv files containing features, iqa energies, and rotated multipole moments given a database

static select_calculate_feature_forces(): Asks user whether to calculate forces in ALF coordinates.

static select_database_format(): Asks user to update the ethod for AIMALL. The method needs to be added to the WFN file so that AIMALL does the correct calculation.

static select_database_path(): Asks user to select path to database

static select_difference_IQA_and_WFN_threshold()

Asks user to give a float for the maximum value of the energy difference between the sum of IQA for atoms and the WFN energy.

If the absolute difference is greater than this, then the point will be filtered out.

Note

The IQA energy for the atoms must be calculated in order for this to take effect. Without IQA energy (encomp=3), we cannot do this comparison

static select_filter_by_energy(): Asks user whether or not to filter the database by energy. This will filter by the difference of the WFN compared to sum of IQA energy. Note the difference is in kJ mol-1

static select_filter_by_integration_error(): Asks user whether or not to filter out database by integration error

static select_integration_error_threshold(): Asks user to select an integration error (float) above which to filter points.

static select_number_of_cores(): Asks user for the number of cores.

static select_rotate_multipole_moments(): Asks user whether or not to rotate multipole moments.

static select_submit_on_compute(): Asks user whether or not to submit database making on compute.

class SubmitCSVSMenuOptions(selected_database_path: pathlib.Path, selected_database_format: str, selected_rotate_multipole_moments: bool, selected_calculate_feature_forces: bool, selected_filter_by_energy: bool, selected_difference_iqa_and_wfn_kj_per_mol: float, selected_filter_by_integration_error: bool, selected_integration_error: float, selected_number_of_cores: int, selected_submit_on_compute: bool)

Bases: MenuOptions

check_selected_database_path() → str | None: Checks whether the given database exists or if it is a file.

selected_calculate_feature_forces: bool

selected_database_format: str

selected_database_path: Path

selected_difference_iqa_and_wfn_kj_per_mol: float

selected_filter_by_energy: bool

selected_filter_by_integration_error: bool

selected_integration_error: float

selected_number_of_cores: int

selected_rotate_multipole_moments: bool

selected_submit_on_compute: bool