IOManager¶

class psi4.core.IOManager

Bases: pybind11_builtins.pybind11_object

PSIOManager is a class designed to be used as a static object to track all PSIO operations in a given PSI4 computation

Methods Summary

 crashclean(self) Clean from disk-mirrored image after crash. Return the default path get_file_path(self, fileno) Get the path for a specific file number mark_file_for_retention(self, full_path, retain) Mark a file to be retained after a psiclean operation, ie for use in a later computation print_out(self) Print the current status of PSI4 files psiclean(self) Execute the psiclean protocol, deleting all recorded files, except those currently marked for retention set_default_path(self, path) Set the default path for files to be stored set_specific_path(self, fileno, path) Set the path for specific file numbers set_specific_retention(self, fileno, retain) Set the specific file number to be retained The one and (should be) only instance of PSIOManager for a PSI4 instance write_scratch_file(self, full_path, text) Write a string to a temporary file.

Methods Documentation

crashclean(self: psi4.core.IOManager) None

Clean from disk-mirrored image after crash. NOT to be called during regular computation.

get_default_path(self: psi4.core.IOManager) str

Return the default path

get_file_path(self: psi4.core.IOManager, fileno: int) str

Get the path for a specific file number

mark_file_for_retention(self: psi4.core.IOManager, full_path: str, retain: bool) None

Mark a file to be retained after a psiclean operation, ie for use in a later computation

print_out(self: psi4.core.IOManager) None

Print the current status of PSI4 files

psiclean(self: psi4.core.IOManager) None

Execute the psiclean protocol, deleting all recorded files, except those currently marked for retention

set_default_path(self: psi4.core.IOManager, path: str) None

Set the default path for files to be stored

set_specific_path(self: psi4.core.IOManager, fileno: int, path: str) None

Set the path for specific file numbers

set_specific_retention(self: psi4.core.IOManager, fileno: int, retain: bool) None

Set the specific file number to be retained

static shared_object()

The one and (should be) only instance of PSIOManager for a PSI4 instance

write_scratch_file(self: psi4.core.IOManager, full_path: str, text: str) None

Write a string to a temporary file. The scratch file is opened and closed by this function.